Material:

Mn3As2

ID:

MMD-992

Explore database:

Compounds with the same formula: Mn3As2 (2 entries found)
Compounds with the same elements: Mn-As (10 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn3As2

The number of formula units per unit cell

8

The total number of atoms per unit cell

40

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

3.4288

b (Å)

13.0518

c (Å)

12.8730

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

576.091

Density (g/cm3)

7.256

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-113.5 meV/atom

Formation energy above hull

76.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3As2

2 entries found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

60.64 μB/cell

Averaged magnetic moment

1.52 μB/atom

Magnetic polarization, Js = μ0Ms

1.23 T (= 978.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.58 MJ/m3 (= -2.09 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.18 MJ/m3 (= -0.63 meV/cell)

Magnetic anisotropy constant, Kb-a

0.41 MJ/m3 (= 1.46 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.70

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4a 0.000000 0.172697 0.893357 2.99 . .
2 Mn 4a 0.500000 0.058197 0.132578 2.73 . .
3 Mn 4a 0.500000 0.469609 0.812987 2.19 . .
4 Mn 4a 0.000000 0.233277 0.178790 2.57 . .
5 Mn 4a 0.000000 0.371120 0.979908 2.47 . .
6 Mn 4a 0.500000 0.266723 0.678790 2.57 . .
7 Mn 4a 0.000000 0.108881 0.639218 1.98 . .
8 Mn 4a 0.500000 0.128880 0.479908 2.47 . .
9 Mn 4a 0.500000 0.327303 0.393357 2.99 . .
10 Mn 4a 0.000000 0.030391 0.312987 2.19 . .
11 Mn 4a 0.500000 0.391119 0.139218 1.98 . .
12 Mn 4a 0.000000 0.441803 0.632578 2.73 . .
13 Mn 4a 0.500000 0.672697 0.893357 2.99 . .
14 Mn 4a 0.000000 0.558197 0.132578 2.73 . .
15 Mn 4a 0.000000 0.969609 0.812987 2.19 . .
16 Mn 4a 0.500000 0.733277 0.178790 2.57 . .
17 Mn 4a 0.500000 0.871120 0.979908 2.47 . .
18 Mn 4a 0.000000 0.766723 0.678790 2.57 . .
19 Mn 4a 0.500000 0.608881 0.639218 1.98 . .
20 Mn 4a 0.000000 0.628880 0.479908 2.47 . .
21 Mn 4a 0.000000 0.827303 0.393357 2.99 . .
22 Mn 4a 0.500000 0.530391 0.312987 2.19 . .
23 Mn 4a 0.000000 0.891119 0.139218 1.98 . .
24 Mn 4a 0.500000 0.941803 0.632578 2.73 . .
25 As 4a 0.000000 0.265083 0.530642 -0.09 . .
26 As 4a 0.500000 0.234917 0.030642 -0.09 . .
27 As 4a 0.000000 0.402947 0.267954 -0.09 . .
28 As 4a 0.000000 0.337873 0.797829 -0.10 . .
29 As 4a 0.500000 0.097053 0.767954 -0.09 . .
30 As 4a 0.000000 0.009716 0.996735 -0.11 . .
31 As 4a 0.500000 0.162127 0.297829 -0.10 . .
32 As 4a 0.500000 0.490284 0.496735 -0.11 . .
33 As 4a 0.500000 0.765083 0.530642 -0.09 . .
34 As 4a 0.000000 0.734917 0.030642 -0.09 . .
35 As 4a 0.500000 0.902947 0.267954 -0.09 . .
36 As 4a 0.500000 0.837873 0.797829 -0.10 . .
37 As 4a 0.000000 0.597053 0.767954 -0.09 . .
38 As 4a 0.500000 0.509716 0.996735 -0.11 . .
39 As 4a 0.000000 0.662127 0.297829 -0.10 . .
40 As 4a 0.000000 0.990284 0.496735 -0.11 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 4a 2 Mn 4a 3.83 .
1 Mn 4a 3 Mn 4a 4.36 .
1 Mn 4a 4 Mn 4a 3.76 .
1 Mn 4a 5 Mn 4a 2.82 .
1 Mn 4a 6 Mn 4a 3.47 .
1 Mn 4a 7 Mn 4a 3.38 .
1 Mn 4a 8 Mn 4a 5.62 .
1 Mn 4a 9 Mn 4a 6.96 .
1 Mn 4a 10 Mn 4a 5.71 .
1 Mn 4a 11 Mn 4a 4.59 .
1 Mn 4a 12 Mn 4a 4.86 .
1 Mn 4a 13 Mn 4a 6.75 .
1 Mn 4a 14 Mn 4a 5.90 .
1 Mn 4a 15 Mn 4a 2.85 .
1 Mn 4a 16 Mn 4a 7.02 .
1 Mn 4a 17 Mn 4a 4.44 .
1 Mn 4a 18 Mn 4a 5.98 .
1 Mn 4a 19 Mn 4a 6.79 .
1 Mn 4a 20 Mn 4a 7.99 .
1 Mn 4a 21 Mn 4a 7.86 .
1 Mn 4a 22 Mn 4a 7.34 .
1 Mn 4a 23 Mn 4a 4.85 .
1 Mn 4a 24 Mn 4a 4.83 .
1 Mn 4a 25 As 4a 4.82 .
1 Mn 4a 26 As 4a 2.59 .
1 Mn 4a 27 As 4a 5.68 .
1 Mn 4a 28 As 4a 2.48 .
1 Mn 4a 29 As 4a 2.55 .
1 Mn 4a 30 As 4a 2.51 .
1 Mn 4a 31 As 4a 5.48 .
1 Mn 4a 32 As 4a 6.80 .
1 Mn 4a 33 As 4a 7.28 .
1 Mn 4a 34 As 4a 5.98 .
1 Mn 4a 35 As 4a 6.21 .
1 Mn 4a 36 As 4a 4.85 .
1 Mn 4a 37 As 4a 5.77 .
1 Mn 4a 38 As 4a 4.90 .
1 Mn 4a 39 As 4a 8.24 .
1 Mn 4a 40 As 4a 5.63 .
2 Mn 4a 3 Mn 4a 6.76 .
2 Mn 4a 4 Mn 4a 2.92 .
2 Mn 4a 5 Mn 4a 4.85 .
2 Mn 4a 6 Mn 4a 6.44 .
2 Mn 4a 7 Mn 4a 6.61 .
2 Mn 4a 8 Mn 4a 4.57 .
2 Mn 4a 9 Mn 4a 4.86 .
2 Mn 4a 10 Mn 4a 2.91 .
2 Mn 4a 11 Mn 4a 4.35 .
2 Mn 4a 12 Mn 4a 8.33 .
2 Mn 4a 13 Mn 4a 5.90 .
2 Mn 4a 14 Mn 4a 6.75 .
2 Mn 4a 15 Mn 4a 4.60 .
2 Mn 4a 16 Mn 4a 4.28 .
2 Mn 4a 17 Mn 4a 3.13 .
2 Mn 4a 18 Mn 4a 7.18 .
2 Mn 4a 19 Mn 4a 8.64 .
2 Mn 4a 20 Mn 4a 7.37 .
2 Mn 4a 21 Mn 4a 4.83 .
2 Mn 4a 22 Mn 4a 6.59 .
2 Mn 4a 23 Mn 4a 2.78 .
2 Mn 4a 24 Mn 4a 6.61 .
2 Mn 4a 25 As 4a 6.04 .
2 Mn 4a 26 As 4a 2.65 .
2 Mn 4a 27 As 4a 5.12 .
2 Mn 4a 28 As 4a 5.90 .
2 Mn 4a 29 As 4a 4.72 .
2 Mn 4a 30 As 4a 2.53 .
2 Mn 4a 31 As 4a 2.52 .
2 Mn 4a 32 As 4a 7.33 .
2 Mn 4a 33 As 4a 6.39 .
2 Mn 4a 34 As 4a 4.74 .
2 Mn 4a 35 As 4a 2.67 .
2 Mn 4a 36 As 4a 5.18 .
2 Mn 4a 37 As 4a 7.82 .
2 Mn 4a 38 As 4a 6.15 .
2 Mn 4a 39 As 4a 5.85 .
2 Mn 4a 40 As 4a 5.07 .
3 Mn 4a 4 Mn 4a 5.88 .
3 Mn 4a 5 Mn 4a 3.03 .
3 Mn 4a 6 Mn 4a 3.16 .
3 Mn 4a 7 Mn 4a 5.49 .
3 Mn 4a 8 Mn 4a 6.18 .
3 Mn 4a 9 Mn 4a 5.71 .
3 Mn 4a 10 Mn 4a 8.79 .
3 Mn 4a 11 Mn 4a 4.32 .
3 Mn 4a 12 Mn 4a 2.91 .
3 Mn 4a 13 Mn 4a 2.85 .
3 Mn 4a 14 Mn 4a 4.60 .
3 Mn 4a 15 Mn 4a 6.75 .
3 Mn 4a 16 Mn 4a 5.83 .
3 Mn 4a 17 Mn 4a 5.66 .
3 Mn 4a 18 Mn 4a 4.58 .
3 Mn 4a 19 Mn 4a 2.88 .
3 Mn 4a 20 Mn 4a 5.06 .
3 Mn 4a 21 Mn 4a 7.34 .
3 Mn 4a 22 Mn 4a 6.49 .
3 Mn 4a 23 Mn 4a 7.13 .
3 Mn 4a 24 Mn 4a 6.59 .
3 Mn 4a 25 As 4a 4.82 .
3 Mn 4a 26 As 4a 4.15 .
3 Mn 4a 27 As 4a 6.16 .
3 Mn 4a 28 As 4a 2.44 .
3 Mn 4a 29 As 4a 4.90 .
3 Mn 4a 30 As 4a 6.68 .
3 Mn 4a 31 As 4a 7.42 .
3 Mn 4a 32 As 4a 4.08 .
3 Mn 4a 33 As 4a 5.30 .
3 Mn 4a 34 As 4a 4.77 .
3 Mn 4a 35 As 4a 8.14 .
3 Mn 4a 36 As 4a 4.81 .
3 Mn 4a 37 As 4a 2.46 .
3 Mn 4a 38 As 4a 2.42 .
3 Mn 4a 39 As 4a 6.94 .
3 Mn 4a 40 As 4a 7.66 .
4 Mn 4a 5 Mn 4a 3.13 .
4 Mn 4a 6 Mn 4a 6.68 .
4 Mn 4a 7 Mn 4a 6.15 .
4 Mn 4a 8 Mn 4a 4.45 .
4 Mn 4a 9 Mn 4a 3.47 .
4 Mn 4a 10 Mn 4a 3.16 .
4 Mn 4a 11 Mn 4a 2.73 .
4 Mn 4a 12 Mn 4a 6.44 .
4 Mn 4a 13 Mn 4a 7.02 .
4 Mn 4a 14 Mn 4a 4.28 .
4 Mn 4a 15 Mn 4a 5.83 .
4 Mn 4a 16 Mn 4a 6.75 .
4 Mn 4a 17 Mn 4a 5.64 .
4 Mn 4a 18 Mn 4a 8.86 .
4 Mn 4a 19 Mn 4a 7.88 .
4 Mn 4a 20 Mn 4a 6.46 .
4 Mn 4a 21 Mn 4a 5.98 .
4 Mn 4a 22 Mn 4a 4.58 .
4 Mn 4a 23 Mn 4a 4.49 .
4 Mn 4a 24 Mn 4a 7.18 .
4 Mn 4a 25 As 4a 4.55 .
4 Mn 4a 26 As 4a 2.56 .
4 Mn 4a 27 As 4a 2.49 .
4 Mn 4a 28 As 4a 5.09 .
4 Mn 4a 29 As 4a 5.84 .
4 Mn 4a 30 As 4a 3.74 .
4 Mn 4a 31 As 4a 2.48 .
4 Mn 4a 32 As 4a 5.56 .
4 Mn 4a 33 As 4a 7.80 .
4 Mn 4a 34 As 4a 6.78 .
4 Mn 4a 35 As 4a 4.78 .
4 Mn 4a 36 As 4a 7.32 .
4 Mn 4a 37 As 4a 7.11 .
4 Mn 4a 38 As 4a 4.63 .
4 Mn 4a 39 As 4a 5.80 .
4 Mn 4a 40 As 4a 5.18 .
5 Mn 4a 6 Mn 4a 4.45 .
5 Mn 4a 7 Mn 4a 5.56 .
5 Mn 4a 8 Mn 4a 7.37 .
5 Mn 4a 9 Mn 4a 5.62 .
5 Mn 4a 10 Mn 4a 6.18 .
5 Mn 4a 11 Mn 4a 2.69 .
5 Mn 4a 12 Mn 4a 4.57 .
5 Mn 4a 13 Mn 4a 4.44 .
5 Mn 4a 14 Mn 4a 3.13 .
5 Mn 4a 15 Mn 4a 5.66 .
5 Mn 4a 16 Mn 4a 5.64 .
5 Mn 4a 17 Mn 4a 6.75 .
5 Mn 4a 18 Mn 4a 6.46 .
5 Mn 4a 19 Mn 4a 5.64 .
5 Mn 4a 20 Mn 4a 7.26 .
5 Mn 4a 21 Mn 4a 7.99 .
5 Mn 4a 22 Mn 4a 5.06 .
5 Mn 4a 23 Mn 4a 6.59 .
5 Mn 4a 24 Mn 4a 7.37 .
5 Mn 4a 25 As 4a 5.95 .
5 Mn 4a 26 As 4a 2.55 .
5 Mn 4a 27 As 4a 3.73 .
5 Mn 4a 28 As 4a 2.38 .
5 Mn 4a 29 As 4a 4.81 .
5 Mn 4a 30 As 4a 4.72 .
5 Mn 4a 31 As 4a 5.21 .
5 Mn 4a 32 As 4a 6.64 .
5 Mn 4a 33 As 4a 7.93 .
5 Mn 4a 34 As 4a 4.79 .
5 Mn 4a 35 As 4a 7.35 .
5 Mn 4a 36 As 4a 6.75 .
5 Mn 4a 37 As 4a 4.02 .
5 Mn 4a 38 As 4a 2.50 .
5 Mn 4a 39 As 4a 5.58 .
5 Mn 4a 40 As 4a 7.96 .
6 Mn 4a 7 Mn 4a 2.73 .
6 Mn 4a 8 Mn 4a 3.13 .
6 Mn 4a 9 Mn 4a 3.76 .
6 Mn 4a 10 Mn 4a 5.88 .
6 Mn 4a 11 Mn 4a 6.15 .
6 Mn 4a 12 Mn 4a 2.92 .
6 Mn 4a 13 Mn 4a 5.98 .
6 Mn 4a 14 Mn 4a 7.18 .
6 Mn 4a 15 Mn 4a 4.58 .
6 Mn 4a 16 Mn 4a 8.86 .
6 Mn 4a 17 Mn 4a 6.46 .
6 Mn 4a 18 Mn 4a 6.75 .
6 Mn 4a 19 Mn 4a 4.49 .
6 Mn 4a 20 Mn 4a 5.64 .
6 Mn 4a 21 Mn 4a 7.02 .
6 Mn 4a 22 Mn 4a 5.83 .
6 Mn 4a 23 Mn 4a 7.88 .
6 Mn 4a 24 Mn 4a 4.28 .
6 Mn 4a 25 As 4a 2.56 .
6 Mn 4a 26 As 4a 4.55 .
6 Mn 4a 27 As 4a 5.84 .
6 Mn 4a 28 As 4a 2.48 .
6 Mn 4a 29 As 4a 2.49 .
6 Mn 4a 30 As 4a 5.56 .
6 Mn 4a 31 As 4a 5.09 .
6 Mn 4a 32 As 4a 3.74 .
6 Mn 4a 33 As 4a 6.78 .
6 Mn 4a 34 As 4a 7.80 .
6 Mn 4a 35 As 4a 7.11 .
6 Mn 4a 36 As 4a 5.80 .
6 Mn 4a 37 As 4a 4.78 .
6 Mn 4a 38 As 4a 5.18 .
6 Mn 4a 39 As 4a 7.32 .
6 Mn 4a 40 As 4a 4.63 .
7 Mn 4a 8 Mn 4a 2.69 .
7 Mn 4a 9 Mn 4a 4.59 .
7 Mn 4a 10 Mn 4a 4.32 .
7 Mn 4a 11 Mn 4a 7.61 .
7 Mn 4a 12 Mn 4a 4.35 .
7 Mn 4a 13 Mn 4a 6.79 .
7 Mn 4a 14 Mn 4a 8.64 .
7 Mn 4a 15 Mn 4a 2.88 .
7 Mn 4a 16 Mn 4a 7.88 .
7 Mn 4a 17 Mn 4a 5.64 .
7 Mn 4a 18 Mn 4a 4.49 .
7 Mn 4a 19 Mn 4a 6.75 .
7 Mn 4a 20 Mn 4a 6.59 .
7 Mn 4a 21 Mn 4a 4.85 .
7 Mn 4a 22 Mn 4a 7.13 .
7 Mn 4a 23 Mn 4a 7.04 .
7 Mn 4a 24 Mn 4a 2.78 .
7 Mn 4a 25 As 4a 2.47 .
7 Mn 4a 26 As 4a 5.57 .
7 Mn 4a 27 As 4a 6.13 .
7 Mn 4a 28 As 4a 3.62 .
7 Mn 4a 29 As 4a 2.39 .
7 Mn 4a 30 As 4a 4.78 .
7 Mn 4a 31 As 4a 4.77 .
7 Mn 4a 32 As 4a 5.58 .
7 Mn 4a 33 As 4a 5.00 .
7 Mn 4a 34 As 4a 7.02 .
7 Mn 4a 35 As 4a 5.75 .
7 Mn 4a 36 As 4a 4.43 .
7 Mn 4a 37 As 4a 6.58 .
7 Mn 4a 38 As 4a 7.18 .
7 Mn 4a 39 As 4a 7.30 .
7 Mn 4a 40 As 4a 2.40 .
8 Mn 4a 9 Mn 4a 2.82 .
8 Mn 4a 10 Mn 4a 3.03 .
8 Mn 4a 11 Mn 4a 5.56 .
8 Mn 4a 12 Mn 4a 4.85 .
8 Mn 4a 13 Mn 4a 7.99 .
8 Mn 4a 14 Mn 4a 7.37 .
8 Mn 4a 15 Mn 4a 5.06 .
8 Mn 4a 16 Mn 4a 6.46 .
8 Mn 4a 17 Mn 4a 7.26 .
8 Mn 4a 18 Mn 4a 5.64 .
8 Mn 4a 19 Mn 4a 6.59 .
8 Mn 4a 20 Mn 4a 6.75 .
8 Mn 4a 21 Mn 4a 4.44 .
8 Mn 4a 22 Mn 4a 5.66 .
8 Mn 4a 23 Mn 4a 5.64 .
8 Mn 4a 24 Mn 4a 3.13 .
8 Mn 4a 25 As 4a 2.55 .
8 Mn 4a 26 As 4a 5.95 .
8 Mn 4a 27 As 4a 4.81 .
8 Mn 4a 28 As 4a 5.21 .
8 Mn 4a 29 As 4a 3.73 .
8 Mn 4a 30 As 4a 6.64 .
8 Mn 4a 31 As 4a 2.38 .
8 Mn 4a 32 As 4a 4.72 .
8 Mn 4a 33 As 4a 4.79 .
8 Mn 4a 34 As 4a 7.93 .
8 Mn 4a 35 As 4a 4.02 .
8 Mn 4a 36 As 4a 5.58 .
8 Mn 4a 37 As 4a 7.35 .
8 Mn 4a 38 As 4a 7.96 .
8 Mn 4a 39 As 4a 6.75 .
8 Mn 4a 40 As 4a 2.50 .
9 Mn 4a 10 Mn 4a 4.36 .
9 Mn 4a 11 Mn 4a 3.38 .
9 Mn 4a 12 Mn 4a 3.83 .
9 Mn 4a 13 Mn 4a 7.86 .
9 Mn 4a 14 Mn 4a 4.83 .
9 Mn 4a 15 Mn 4a 7.34 .
9 Mn 4a 16 Mn 4a 5.98 .
9 Mn 4a 17 Mn 4a 7.99 .
9 Mn 4a 18 Mn 4a 7.02 .
9 Mn 4a 19 Mn 4a 4.85 .
9 Mn 4a 20 Mn 4a 4.44 .
9 Mn 4a 21 Mn 4a 6.75 .
9 Mn 4a 22 Mn 4a 2.85 .
9 Mn 4a 23 Mn 4a 6.79 .
9 Mn 4a 24 Mn 4a 5.90 .
9 Mn 4a 25 As 4a 2.59 .
9 Mn 4a 26 As 4a 4.82 .
9 Mn 4a 27 As 4a 2.55 .
9 Mn 4a 28 As 4a 5.48 .
9 Mn 4a 29 As 4a 5.68 .
9 Mn 4a 30 As 4a 6.80 .
9 Mn 4a 31 As 4a 2.48 .
9 Mn 4a 32 As 4a 2.51 .
9 Mn 4a 33 As 4a 5.98 .
9 Mn 4a 34 As 4a 7.28 .
9 Mn 4a 35 As 4a 5.77 .
9 Mn 4a 36 As 4a 8.24 .
9 Mn 4a 37 As 4a 6.21 .
9 Mn 4a 38 As 4a 5.63 .
9 Mn 4a 39 As 4a 4.85 .
9 Mn 4a 40 As 4a 4.90 .
10 Mn 4a 11 Mn 4a 5.49 .
10 Mn 4a 12 Mn 4a 6.76 .
10 Mn 4a 13 Mn 4a 7.34 .
10 Mn 4a 14 Mn 4a 6.59 .
10 Mn 4a 15 Mn 4a 6.49 .
10 Mn 4a 16 Mn 4a 4.58 .
10 Mn 4a 17 Mn 4a 5.06 .
10 Mn 4a 18 Mn 4a 5.83 .
10 Mn 4a 19 Mn 4a 7.13 .
10 Mn 4a 20 Mn 4a 5.66 .
10 Mn 4a 21 Mn 4a 2.85 .
10 Mn 4a 22 Mn 4a 6.75 .
10 Mn 4a 23 Mn 4a 2.88 .
10 Mn 4a 24 Mn 4a 4.60 .
10 Mn 4a 25 As 4a 4.15 .
10 Mn 4a 26 As 4a 4.82 .
10 Mn 4a 27 As 4a 4.90 .
10 Mn 4a 28 As 4a 7.42 .
10 Mn 4a 29 As 4a 6.16 .
10 Mn 4a 30 As 4a 4.08 .
10 Mn 4a 31 As 4a 2.44 .
10 Mn 4a 32 As 4a 6.68 .
10 Mn 4a 33 As 4a 4.77 .
10 Mn 4a 34 As 4a 5.30 .
10 Mn 4a 35 As 4a 2.46 .
10 Mn 4a 36 As 4a 6.94 .
10 Mn 4a 37 As 4a 8.14 .
10 Mn 4a 38 As 4a 7.66 .
10 Mn 4a 39 As 4a 4.81 .
10 Mn 4a 40 As 4a 2.42 .
11 Mn 4a 12 Mn 4a 6.61 .
11 Mn 4a 13 Mn 4a 4.85 .
11 Mn 4a 14 Mn 4a 2.78 .
11 Mn 4a 15 Mn 4a 7.13 .
11 Mn 4a 16 Mn 4a 4.49 .
11 Mn 4a 17 Mn 4a 6.59 .
11 Mn 4a 18 Mn 4a 7.88 .
11 Mn 4a 19 Mn 4a 7.04 .
11 Mn 4a 20 Mn 4a 5.64 .
11 Mn 4a 21 Mn 4a 6.79 .
11 Mn 4a 22 Mn 4a 2.88 .
11 Mn 4a 23 Mn 4a 6.75 .
11 Mn 4a 24 Mn 4a 8.64 .
11 Mn 4a 25 As 4a 5.57 .
11 Mn 4a 26 As 4a 2.47 .
11 Mn 4a 27 As 4a 2.39 .
11 Mn 4a 28 As 4a 4.77 .
11 Mn 4a 29 As 4a 6.13 .
11 Mn 4a 30 As 4a 5.58 .
11 Mn 4a 31 As 4a 3.62 .
11 Mn 4a 32 As 4a 4.78 .
11 Mn 4a 33 As 4a 7.02 .
11 Mn 4a 34 As 4a 5.00 .
11 Mn 4a 35 As 4a 6.58 .
11 Mn 4a 36 As 4a 7.30 .
11 Mn 4a 37 As 4a 5.75 .
11 Mn 4a 38 As 4a 2.40 .
11 Mn 4a 39 As 4a 4.43 .
11 Mn 4a 40 As 4a 7.18 .
12 Mn 4a 13 Mn 4a 4.83 .
12 Mn 4a 14 Mn 4a 6.61 .
12 Mn 4a 15 Mn 4a 6.59 .
12 Mn 4a 16 Mn 4a 7.18 .
12 Mn 4a 17 Mn 4a 7.37 .
12 Mn 4a 18 Mn 4a 4.28 .
12 Mn 4a 19 Mn 4a 2.78 .
12 Mn 4a 20 Mn 4a 3.13 .
12 Mn 4a 21 Mn 4a 5.90 .
12 Mn 4a 22 Mn 4a 4.60 .
12 Mn 4a 23 Mn 4a 8.64 .
12 Mn 4a 24 Mn 4a 6.75 .
12 Mn 4a 25 As 4a 2.65 .
12 Mn 4a 26 As 4a 6.04 .
12 Mn 4a 27 As 4a 4.72 .
12 Mn 4a 28 As 4a 2.52 .
12 Mn 4a 29 As 4a 5.12 .
12 Mn 4a 30 As 4a 7.33 .
12 Mn 4a 31 As 4a 5.90 .
12 Mn 4a 32 As 4a 2.53 .
12 Mn 4a 33 As 4a 4.74 .
12 Mn 4a 34 As 4a 6.39 .
12 Mn 4a 35 As 4a 7.82 .
12 Mn 4a 36 As 4a 5.85 .
12 Mn 4a 37 As 4a 2.67 .
12 Mn 4a 38 As 4a 5.07 .
12 Mn 4a 39 As 4a 5.18 .
12 Mn 4a 40 As 4a 6.15 .
13 Mn 4a 14 Mn 4a 3.83 .
13 Mn 4a 15 Mn 4a 4.36 .
13 Mn 4a 16 Mn 4a 3.76 .
13 Mn 4a 17 Mn 4a 2.82 .
13 Mn 4a 18 Mn 4a 3.47 .
13 Mn 4a 19 Mn 4a 3.38 .
13 Mn 4a 20 Mn 4a 5.62 .
13 Mn 4a 21 Mn 4a 6.96 .
13 Mn 4a 22 Mn 4a 5.71 .
13 Mn 4a 23 Mn 4a 4.59 .
13 Mn 4a 24 Mn 4a 4.86 .
13 Mn 4a 25 As 4a 7.28 .
13 Mn 4a 26 As 4a 5.98 .
13 Mn 4a 27 As 4a 6.21 .
13 Mn 4a 28 As 4a 4.85 .
13 Mn 4a 29 As 4a 5.77 .
13 Mn 4a 30 As 4a 4.90 .
13 Mn 4a 31 As 4a 8.24 .
13 Mn 4a 32 As 4a 5.63 .
13 Mn 4a 33 As 4a 4.82 .
13 Mn 4a 34 As 4a 2.59 .
13 Mn 4a 35 As 4a 5.68 .
13 Mn 4a 36 As 4a 2.48 .
13 Mn 4a 37 As 4a 2.55 .
13 Mn 4a 38 As 4a 2.51 .
13 Mn 4a 39 As 4a 5.48 .
13 Mn 4a 40 As 4a 6.80 .
14 Mn 4a 15 Mn 4a 6.76 .
14 Mn 4a 16 Mn 4a 2.92 .
14 Mn 4a 17 Mn 4a 4.85 .
14 Mn 4a 18 Mn 4a 6.44 .
14 Mn 4a 19 Mn 4a 6.61 .
14 Mn 4a 20 Mn 4a 4.57 .
14 Mn 4a 21 Mn 4a 4.86 .
14 Mn 4a 22 Mn 4a 2.91 .
14 Mn 4a 23 Mn 4a 4.35 .
14 Mn 4a 24 Mn 4a 8.33 .
14 Mn 4a 25 As 4a 6.39 .
14 Mn 4a 26 As 4a 4.74 .
14 Mn 4a 27 As 4a 2.67 .
14 Mn 4a 28 As 4a 5.18 .
14 Mn 4a 29 As 4a 7.82 .
14 Mn 4a 30 As 4a 6.15 .
14 Mn 4a 31 As 4a 5.85 .
14 Mn 4a 32 As 4a 5.07 .
14 Mn 4a 33 As 4a 6.04 .
14 Mn 4a 34 As 4a 2.65 .
14 Mn 4a 35 As 4a 5.12 .
14 Mn 4a 36 As 4a 5.90 .
14 Mn 4a 37 As 4a 4.72 .
14 Mn 4a 38 As 4a 2.53 .
14 Mn 4a 39 As 4a 2.52 .
14 Mn 4a 40 As 4a 7.33 .
15 Mn 4a 16 Mn 4a 5.88 .
15 Mn 4a 17 Mn 4a 3.03 .
15 Mn 4a 18 Mn 4a 3.16 .
15 Mn 4a 19 Mn 4a 5.49 .
15 Mn 4a 20 Mn 4a 6.18 .
15 Mn 4a 21 Mn 4a 5.71 .
15 Mn 4a 22 Mn 4a 8.79 .
15 Mn 4a 23 Mn 4a 4.32 .
15 Mn 4a 24 Mn 4a 2.91 .
15 Mn 4a 25 As 4a 5.30 .
15 Mn 4a 26 As 4a 4.77 .
15 Mn 4a 27 As 4a 8.14 .
15 Mn 4a 28 As 4a 4.81 .
15 Mn 4a 29 As 4a 2.46 .
15 Mn 4a 30 As 4a 2.42 .
15 Mn 4a 31 As 4a 6.94 .
15 Mn 4a 32 As 4a 7.66 .
15 Mn 4a 33 As 4a 4.82 .
15 Mn 4a 34 As 4a 4.15 .
15 Mn 4a 35 As 4a 6.16 .
15 Mn 4a 36 As 4a 2.44 .
15 Mn 4a 37 As 4a 4.90 .
15 Mn 4a 38 As 4a 6.68 .
15 Mn 4a 39 As 4a 7.42 .
15 Mn 4a 40 As 4a 4.08 .
16 Mn 4a 17 Mn 4a 3.13 .
16 Mn 4a 18 Mn 4a 6.68 .
16 Mn 4a 19 Mn 4a 6.15 .
16 Mn 4a 20 Mn 4a 4.45 .
16 Mn 4a 21 Mn 4a 3.47 .
16 Mn 4a 22 Mn 4a 3.16 .
16 Mn 4a 23 Mn 4a 2.73 .
16 Mn 4a 24 Mn 4a 6.44 .
16 Mn 4a 25 As 4a 7.80 .
16 Mn 4a 26 As 4a 6.78 .
16 Mn 4a 27 As 4a 4.78 .
16 Mn 4a 28 As 4a 7.32 .
16 Mn 4a 29 As 4a 7.11 .
16 Mn 4a 30 As 4a 4.63 .
16 Mn 4a 31 As 4a 5.80 .
16 Mn 4a 32 As 4a 5.18 .
16 Mn 4a 33 As 4a 4.55 .
16 Mn 4a 34 As 4a 2.56 .
16 Mn 4a 35 As 4a 2.49 .
16 Mn 4a 36 As 4a 5.09 .
16 Mn 4a 37 As 4a 5.84 .
16 Mn 4a 38 As 4a 3.74 .
16 Mn 4a 39 As 4a 2.48 .
16 Mn 4a 40 As 4a 5.56 .
17 Mn 4a 18 Mn 4a 4.45 .
17 Mn 4a 19 Mn 4a 5.56 .
17 Mn 4a 20 Mn 4a 7.37 .
17 Mn 4a 21 Mn 4a 5.62 .
17 Mn 4a 22 Mn 4a 6.18 .
17 Mn 4a 23 Mn 4a 2.69 .
17 Mn 4a 24 Mn 4a 4.57 .
17 Mn 4a 25 As 4a 7.93 .
17 Mn 4a 26 As 4a 4.79 .
17 Mn 4a 27 As 4a 7.35 .
17 Mn 4a 28 As 4a 6.75 .
17 Mn 4a 29 As 4a 4.02 .
17 Mn 4a 30 As 4a 2.50 .
17 Mn 4a 31 As 4a 5.58 .
17 Mn 4a 32 As 4a 7.96 .
17 Mn 4a 33 As 4a 5.95 .
17 Mn 4a 34 As 4a 2.55 .
17 Mn 4a 35 As 4a 3.73 .
17 Mn 4a 36 As 4a 2.38 .
17 Mn 4a 37 As 4a 4.81 .
17 Mn 4a 38 As 4a 4.72 .
17 Mn 4a 39 As 4a 5.21 .
17 Mn 4a 40 As 4a 6.64 .
18 Mn 4a 19 Mn 4a 2.73 .
18 Mn 4a 20 Mn 4a 3.13 .
18 Mn 4a 21 Mn 4a 3.76 .
18 Mn 4a 22 Mn 4a 5.88 .
18 Mn 4a 23 Mn 4a 6.15 .
18 Mn 4a 24 Mn 4a 2.92 .
18 Mn 4a 25 As 4a 6.78 .
18 Mn 4a 26 As 4a 7.80 .
18 Mn 4a 27 As 4a 7.11 .
18 Mn 4a 28 As 4a 5.80 .
18 Mn 4a 29 As 4a 4.78 .
18 Mn 4a 30 As 4a 5.18 .
18 Mn 4a 31 As 4a 7.32 .
18 Mn 4a 32 As 4a 4.63 .
18 Mn 4a 33 As 4a 2.56 .
18 Mn 4a 34 As 4a 4.55 .
18 Mn 4a 35 As 4a 5.84 .
18 Mn 4a 36 As 4a 2.48 .
18 Mn 4a 37 As 4a 2.49 .
18 Mn 4a 38 As 4a 5.56 .
18 Mn 4a 39 As 4a 5.09 .
18 Mn 4a 40 As 4a 3.74 .
19 Mn 4a 20 Mn 4a 2.69 .
19 Mn 4a 21 Mn 4a 4.59 .
19 Mn 4a 22 Mn 4a 4.32 .
19 Mn 4a 23 Mn 4a 7.61 .
19 Mn 4a 24 Mn 4a 4.35 .
19 Mn 4a 25 As 4a 5.00 .
19 Mn 4a 26 As 4a 7.02 .
19 Mn 4a 27 As 4a 5.75 .
19 Mn 4a 28 As 4a 4.43 .
19 Mn 4a 29 As 4a 6.58 .
19 Mn 4a 30 As 4a 7.18 .
19 Mn 4a 31 As 4a 7.30 .
19 Mn 4a 32 As 4a 2.40 .
19 Mn 4a 33 As 4a 2.47 .
19 Mn 4a 34 As 4a 5.57 .
19 Mn 4a 35 As 4a 6.13 .
19 Mn 4a 36 As 4a 3.62 .
19 Mn 4a 37 As 4a 2.39 .
19 Mn 4a 38 As 4a 4.78 .
19 Mn 4a 39 As 4a 4.77 .
19 Mn 4a 40 As 4a 5.58 .
20 Mn 4a 21 Mn 4a 2.82 .
20 Mn 4a 22 Mn 4a 3.03 .
20 Mn 4a 23 Mn 4a 5.56 .
20 Mn 4a 24 Mn 4a 4.85 .
20 Mn 4a 25 As 4a 4.79 .
20 Mn 4a 26 As 4a 7.93 .
20 Mn 4a 27 As 4a 4.02 .
20 Mn 4a 28 As 4a 5.58 .
20 Mn 4a 29 As 4a 7.35 .
20 Mn 4a 30 As 4a 7.96 .
20 Mn 4a 31 As 4a 6.75 .
20 Mn 4a 32 As 4a 2.50 .
20 Mn 4a 33 As 4a 2.55 .
20 Mn 4a 34 As 4a 5.95 .
20 Mn 4a 35 As 4a 4.81 .
20 Mn 4a 36 As 4a 5.21 .
20 Mn 4a 37 As 4a 3.73 .
20 Mn 4a 38 As 4a 6.64 .
20 Mn 4a 39 As 4a 2.38 .
20 Mn 4a 40 As 4a 4.72 .
21 Mn 4a 22 Mn 4a 4.36 .
21 Mn 4a 23 Mn 4a 3.38 .
21 Mn 4a 24 Mn 4a 3.83 .
21 Mn 4a 25 As 4a 5.98 .
21 Mn 4a 26 As 4a 7.28 .
21 Mn 4a 27 As 4a 5.77 .
21 Mn 4a 28 As 4a 8.24 .
21 Mn 4a 29 As 4a 6.21 .
21 Mn 4a 30 As 4a 5.63 .
21 Mn 4a 31 As 4a 4.85 .
21 Mn 4a 32 As 4a 4.90 .
21 Mn 4a 33 As 4a 2.59 .
21 Mn 4a 34 As 4a 4.82 .
21 Mn 4a 35 As 4a 2.55 .
21 Mn 4a 36 As 4a 5.48 .
21 Mn 4a 37 As 4a 5.68 .
21 Mn 4a 38 As 4a 6.80 .
21 Mn 4a 39 As 4a 2.48 .
21 Mn 4a 40 As 4a 2.51 .
22 Mn 4a 23 Mn 4a 5.49 .
22 Mn 4a 24 Mn 4a 6.76 .
22 Mn 4a 25 As 4a 4.77 .
22 Mn 4a 26 As 4a 5.30 .
22 Mn 4a 27 As 4a 2.46 .
22 Mn 4a 28 As 4a 6.94 .
22 Mn 4a 29 As 4a 8.14 .
22 Mn 4a 30 As 4a 7.66 .
22 Mn 4a 31 As 4a 4.81 .
22 Mn 4a 32 As 4a 2.42 .
22 Mn 4a 33 As 4a 4.15 .
22 Mn 4a 34 As 4a 4.82 .
22 Mn 4a 35 As 4a 4.90 .
22 Mn 4a 36 As 4a 7.42 .
22 Mn 4a 37 As 4a 6.16 .
22 Mn 4a 38 As 4a 4.08 .
22 Mn 4a 39 As 4a 2.44 .
22 Mn 4a 40 As 4a 6.68 .
23 Mn 4a 24 Mn 4a 6.61 .
23 Mn 4a 25 As 4a 7.02 .
23 Mn 4a 26 As 4a 5.00 .
23 Mn 4a 27 As 4a 6.58 .
23 Mn 4a 28 As 4a 7.30 .
23 Mn 4a 29 As 4a 5.75 .
23 Mn 4a 30 As 4a 2.40 .
23 Mn 4a 31 As 4a 4.43 .
23 Mn 4a 32 As 4a 7.18 .
23 Mn 4a 33 As 4a 5.57 .
23 Mn 4a 34 As 4a 2.47 .
23 Mn 4a 35 As 4a 2.39 .
23 Mn 4a 36 As 4a 4.77 .
23 Mn 4a 37 As 4a 6.13 .
23 Mn 4a 38 As 4a 5.58 .
23 Mn 4a 39 As 4a 3.62 .
23 Mn 4a 40 As 4a 4.78 .
24 Mn 4a 25 As 4a 4.74 .
24 Mn 4a 26 As 4a 6.39 .
24 Mn 4a 27 As 4a 7.82 .
24 Mn 4a 28 As 4a 5.85 .
24 Mn 4a 29 As 4a 2.67 .
24 Mn 4a 30 As 4a 5.07 .
24 Mn 4a 31 As 4a 5.18 .
24 Mn 4a 32 As 4a 6.15 .
24 Mn 4a 33 As 4a 2.65 .
24 Mn 4a 34 As 4a 6.04 .
24 Mn 4a 35 As 4a 4.72 .
24 Mn 4a 36 As 4a 2.52 .
24 Mn 4a 37 As 4a 5.12 .
24 Mn 4a 38 As 4a 7.33 .
24 Mn 4a 39 As 4a 5.90 .
24 Mn 4a 40 As 4a 2.53 .
25 As 4a 26 As 4a 6.67 .
25 As 4a 27 As 4a 3.83 .
25 As 4a 28 As 4a 3.57 .
25 As 4a 29 As 4a 4.13 .
25 As 4a 30 As 4a 6.86 .
25 As 4a 31 As 4a 3.70 .
25 As 4a 32 As 4a 3.43 .
25 As 4a 33 As 4a 6.75 .
25 As 4a 34 As 4a 8.89 .
25 As 4a 35 As 4a 6.06 .
25 As 4a 36 As 4a 6.77 .
25 As 4a 37 As 4a 5.30 .
25 As 4a 38 As 4a 7.01 .
25 As 4a 39 As 4a 5.99 .
25 As 4a 40 As 4a 3.61 .
26 As 4a 27 As 4a 4.13 .
26 As 4a 28 As 4a 3.70 .
26 As 4a 29 As 4a 3.83 .
26 As 4a 30 As 4a 3.43 .
26 As 4a 31 As 4a 3.57 .
26 As 4a 32 As 4a 6.86 .
26 As 4a 33 As 4a 8.89 .
26 As 4a 34 As 4a 6.75 .
26 As 4a 35 As 4a 5.30 .
26 As 4a 36 As 4a 5.99 .
26 As 4a 37 As 4a 6.06 .
26 As 4a 38 As 4a 3.61 .
26 As 4a 39 As 4a 6.77 .
26 As 4a 40 As 4a 7.01 .
27 As 4a 28 As 4a 6.11 .
27 As 4a 29 As 4a 7.77 .
27 As 4a 30 As 4a 6.21 .
27 As 4a 31 As 4a 3.60 .
27 As 4a 32 As 4a 3.59 .
27 As 4a 33 As 4a 6.06 .
27 As 4a 34 As 4a 5.30 .
27 As 4a 35 As 4a 6.75 .
27 As 4a 36 As 4a 8.47 .
27 As 4a 37 As 4a 6.92 .
27 As 4a 38 As 4a 4.13 .
27 As 4a 39 As 4a 3.40 .
27 As 4a 40 As 4a 6.14 .
28 As 4a 29 As 4a 3.60 .
28 As 4a 30 As 4a 4.99 .
28 As 4a 31 As 4a 7.04 .
28 As 4a 32 As 4a 4.68 .
28 As 4a 33 As 4a 6.77 .
28 As 4a 34 As 4a 5.99 .
28 As 4a 35 As 4a 8.47 .
28 As 4a 36 As 4a 6.75 .
28 As 4a 37 As 4a 3.40 .
28 As 4a 38 As 4a 3.81 .
28 As 4a 39 As 4a 7.70 .
28 As 4a 40 As 4a 5.97 .
29 As 4a 30 As 4a 3.59 .
29 As 4a 31 As 4a 6.11 .
29 As 4a 32 As 4a 6.21 .
29 As 4a 33 As 4a 5.30 .
29 As 4a 34 As 4a 6.06 .
29 As 4a 35 As 4a 6.92 .
29 As 4a 36 As 4a 3.40 .
29 As 4a 37 As 4a 6.75 .
29 As 4a 38 As 4a 6.14 .
29 As 4a 39 As 4a 8.47 .
29 As 4a 40 As 4a 4.13 .
30 As 4a 31 As 4a 4.68 .
30 As 4a 32 As 4a 9.15 .
30 As 4a 33 As 4a 7.01 .
30 As 4a 34 As 4a 3.61 .
30 As 4a 35 As 4a 4.13 .
30 As 4a 36 As 4a 3.81 .
30 As 4a 37 As 4a 6.14 .
30 As 4a 38 As 4a 6.75 .
30 As 4a 39 As 4a 5.97 .
30 As 4a 40 As 4a 6.44 .
31 As 4a 32 As 4a 4.99 .
31 As 4a 33 As 4a 5.99 .
31 As 4a 34 As 4a 6.77 .
31 As 4a 35 As 4a 3.40 .
31 As 4a 36 As 4a 7.70 .
31 As 4a 37 As 4a 8.47 .
31 As 4a 38 As 4a 5.97 .
31 As 4a 39 As 4a 6.75 .
31 As 4a 40 As 4a 3.81 .
32 As 4a 33 As 4a 3.61 .
32 As 4a 34 As 4a 7.01 .
32 As 4a 35 As 4a 6.14 .
32 As 4a 36 As 4a 5.97 .
32 As 4a 37 As 4a 4.13 .
32 As 4a 38 As 4a 6.44 .
32 As 4a 39 As 4a 3.81 .
32 As 4a 40 As 4a 6.75 .
33 As 4a 34 As 4a 6.67 .
33 As 4a 35 As 4a 3.83 .
33 As 4a 36 As 4a 3.57 .
33 As 4a 37 As 4a 4.13 .
33 As 4a 38 As 4a 6.86 .
33 As 4a 39 As 4a 3.70 .
33 As 4a 40 As 4a 3.43 .
34 As 4a 35 As 4a 4.13 .
34 As 4a 36 As 4a 3.70 .
34 As 4a 37 As 4a 3.83 .
34 As 4a 38 As 4a 3.43 .
34 As 4a 39 As 4a 3.57 .
34 As 4a 40 As 4a 6.86 .
35 As 4a 36 As 4a 6.11 .
35 As 4a 37 As 4a 7.77 .
35 As 4a 38 As 4a 6.21 .
35 As 4a 39 As 4a 3.60 .
35 As 4a 40 As 4a 3.59 .
36 As 4a 37 As 4a 3.60 .
36 As 4a 38 As 4a 4.99 .
36 As 4a 39 As 4a 7.04 .
36 As 4a 40 As 4a 4.68 .
37 As 4a 38 As 4a 3.59 .
37 As 4a 39 As 4a 6.11 .
37 As 4a 40 As 4a 6.21 .
38 As 4a 39 As 4a 4.68 .
38 As 4a 40 As 4a 9.15 .
39 As 4a 40 As 4a 4.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (18, 4, 4) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-568856
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