Material:

Mn5As4

ID:

MMD-981

Explore database:

Compounds with the same formula: Mn5As4 (1 entry 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

Mn5As4

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

3.4850

b (Å)

13.1311

c (Å)

11.8729

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

543.330

Density (g/cm3)

7.022

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-157.3 meV/atom

Formation energy above hull

55.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn5As4

1 entry found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

51.68 μB/cell

Averaged magnetic moment

1.44 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.22 MJ/m3 (= -0.73 meV/cell)

Magnetic anisotropy constant, Kb-c

0.51 MJ/m3 (= 1.74 meV/cell)

Magnetic anisotropy constant, Kb-a

0.73 MJ/m3 (= 2.47 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.47

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 0.023160 0.294556 2.50 . .
2 Mn 4a 0.500000 0.476840 0.794556 2.50 . .
3 Mn 4a 0.000000 0.168664 0.869530 2.96 . .
4 Mn 4a 0.500000 0.331336 0.369530 2.96 . .
5 Mn 4a 0.000000 0.371191 0.016694 2.84 . .
6 Mn 4a 0.500000 0.128809 0.516694 2.84 . .
7 Mn 4a 0.000000 0.440360 0.626737 1.99 . .
8 Mn 4a 0.500000 0.059640 0.126737 1.99 . .
9 Mn 4a 0.500000 0.277843 0.680736 2.51 . .
10 Mn 4a 0.000000 0.222157 0.180736 2.51 . .
11 Mn 4a 0.500000 0.523160 0.294556 2.50 . .
12 Mn 4a 0.000000 0.976840 0.794556 2.50 . .
13 Mn 4a 0.500000 0.668664 0.869530 2.96 . .
14 Mn 4a 0.000000 0.831336 0.369530 2.96 . .
15 Mn 4a 0.500000 0.871191 0.016694 2.84 . .
16 Mn 4a 0.000000 0.628809 0.516694 2.84 . .
17 Mn 4a 0.500000 0.940360 0.626737 1.99 . .
18 Mn 4a 0.000000 0.559640 0.126737 1.99 . .
19 Mn 4a 0.000000 0.777843 0.680736 2.51 . .
20 Mn 4a 0.500000 0.722157 0.180736 2.51 . .
21 As 4a 0.000000 0.010229 0.996405 -0.10 . .
22 As 4a 0.500000 0.489771 0.496405 -0.10 . .
23 As 4a 0.000000 0.270513 0.525242 -0.09 . .
24 As 4a 0.500000 0.229487 0.025242 -0.09 . .
25 As 4a 0.000000 0.344858 0.807168 -0.11 . .
26 As 4a 0.500000 0.155142 0.307168 -0.11 . .
27 As 4a 0.500000 0.100211 0.732031 -0.12 . .
28 As 4a 0.000000 0.399789 0.232031 -0.12 . .
29 As 4a 0.500000 0.510229 0.996405 -0.10 . .
30 As 4a 0.000000 0.989771 0.496405 -0.10 . .
31 As 4a 0.500000 0.770513 0.525242 -0.09 . .
32 As 4a 0.000000 0.729487 0.025242 -0.09 . .
33 As 4a 0.500000 0.844858 0.807168 -0.11 . .
34 As 4a 0.000000 0.655142 0.307168 -0.11 . .
35 As 4a 0.000000 0.600211 0.732031 -0.12 . .
36 As 4a 0.500000 0.899789 0.232031 -0.12 . .
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 8.59 .
1 Mn 4a 3 Mn 4a 5.40 .
1 Mn 4a 4 Mn 4a 4.49 .
1 Mn 4a 5 Mn 4a 5.64 .
1 Mn 4a 6 Mn 4a 3.45 .
1 Mn 4a 7 Mn 4a 6.75 .
1 Mn 4a 8 Mn 4a 2.69 .
1 Mn 4a 9 Mn 4a 5.94 .
1 Mn 4a 10 Mn 4a 2.94 .
1 Mn 4a 11 Mn 4a 6.79 .
1 Mn 4a 12 Mn 4a 5.97 .
1 Mn 4a 13 Mn 4a 7.08 .
1 Mn 4a 14 Mn 4a 2.67 .
1 Mn 4a 15 Mn 4a 4.23 .
1 Mn 4a 16 Mn 4a 5.81 .
1 Mn 4a 17 Mn 4a 4.45 .
1 Mn 4a 18 Mn 4a 6.40 .
1 Mn 4a 19 Mn 4a 5.60 .
1 Mn 4a 20 Mn 4a 4.53 .
1 Mn 4a 21 As 4a 3.54 .
1 Mn 4a 22 As 4a 6.81 .
1 Mn 4a 23 As 4a 4.25 .
1 Mn 4a 24 As 4a 4.54 .
1 Mn 4a 25 As 4a 7.16 .
1 Mn 4a 26 As 4a 2.46 .
1 Mn 4a 27 As 4a 5.57 .
1 Mn 4a 28 As 4a 5.00 .
1 Mn 4a 29 As 4a 7.51 .
1 Mn 4a 30 As 4a 2.44 .
1 Mn 4a 31 As 4a 4.64 .
1 Mn 4a 32 As 4a 5.01 .
1 Mn 4a 33 As 4a 6.48 .
1 Mn 4a 34 As 4a 4.83 .
1 Mn 4a 35 As 4a 7.60 .
1 Mn 4a 36 As 4a 2.49 .
2 Mn 4a 3 Mn 4a 4.49 .
2 Mn 4a 4 Mn 4a 5.40 .
2 Mn 4a 5 Mn 4a 3.45 .
2 Mn 4a 6 Mn 4a 5.64 .
2 Mn 4a 7 Mn 4a 2.69 .
2 Mn 4a 8 Mn 4a 6.75 .
2 Mn 4a 9 Mn 4a 2.94 .
2 Mn 4a 10 Mn 4a 5.94 .
2 Mn 4a 11 Mn 4a 5.97 .
2 Mn 4a 12 Mn 4a 6.79 .
2 Mn 4a 13 Mn 4a 2.67 .
2 Mn 4a 14 Mn 4a 7.08 .
2 Mn 4a 15 Mn 4a 5.81 .
2 Mn 4a 16 Mn 4a 4.23 .
2 Mn 4a 17 Mn 4a 6.40 .
2 Mn 4a 18 Mn 4a 4.45 .
2 Mn 4a 19 Mn 4a 4.53 .
2 Mn 4a 20 Mn 4a 5.60 .
2 Mn 4a 21 As 4a 6.81 .
2 Mn 4a 22 As 4a 3.54 .
2 Mn 4a 23 As 4a 4.54 .
2 Mn 4a 24 As 4a 4.25 .
2 Mn 4a 25 As 4a 2.46 .
2 Mn 4a 26 As 4a 7.16 .
2 Mn 4a 27 As 4a 5.00 .
2 Mn 4a 28 As 4a 5.57 .
2 Mn 4a 29 As 4a 2.44 .
2 Mn 4a 30 As 4a 7.51 .
2 Mn 4a 31 As 4a 5.01 .
2 Mn 4a 32 As 4a 4.64 .
2 Mn 4a 33 As 4a 4.83 .
2 Mn 4a 34 As 4a 6.48 .
2 Mn 4a 35 As 4a 2.49 .
2 Mn 4a 36 As 4a 7.60 .
3 Mn 4a 4 Mn 4a 6.55 .
3 Mn 4a 5 Mn 4a 3.18 .
3 Mn 4a 6 Mn 4a 4.57 .
3 Mn 4a 7 Mn 4a 4.59 .
3 Mn 4a 8 Mn 4a 3.80 .
3 Mn 4a 9 Mn 4a 3.18 .
3 Mn 4a 10 Mn 4a 3.76 .
3 Mn 4a 11 Mn 4a 7.08 .
3 Mn 4a 12 Mn 4a 2.67 .
3 Mn 4a 13 Mn 4a 6.79 .
3 Mn 4a 14 Mn 4a 7.41 .
3 Mn 4a 15 Mn 4a 4.62 .
3 Mn 4a 16 Mn 4a 7.35 .
3 Mn 4a 17 Mn 4a 4.51 .
3 Mn 4a 18 Mn 4a 5.97 .
3 Mn 4a 19 Mn 4a 5.60 .
3 Mn 4a 20 Mn 4a 7.15 .
3 Mn 4a 21 As 4a 2.57 .
3 Mn 4a 22 As 4a 6.36 .
3 Mn 4a 23 As 4a 4.30 .
3 Mn 4a 24 As 4a 2.66 .
3 Mn 4a 25 As 4a 2.43 .
3 Mn 4a 26 As 4a 5.48 .
3 Mn 4a 27 As 4a 2.55 .
3 Mn 4a 28 As 4a 5.27 .
3 Mn 4a 29 As 4a 5.04 .
3 Mn 4a 30 As 4a 5.01 .
3 Mn 4a 31 As 4a 6.86 .
3 Mn 4a 32 As 4a 6.06 .
3 Mn 4a 33 As 4a 4.65 .
3 Mn 4a 34 As 4a 8.23 .
3 Mn 4a 35 As 4a 5.90 .
3 Mn 4a 36 As 4a 5.83 .
4 Mn 4a 5 Mn 4a 4.57 .
4 Mn 4a 6 Mn 4a 3.18 .
4 Mn 4a 7 Mn 4a 3.80 .
4 Mn 4a 8 Mn 4a 4.59 .
4 Mn 4a 9 Mn 4a 3.76 .
4 Mn 4a 10 Mn 4a 3.18 .
4 Mn 4a 11 Mn 4a 2.67 .
4 Mn 4a 12 Mn 4a 7.08 .
4 Mn 4a 13 Mn 4a 7.41 .
4 Mn 4a 14 Mn 4a 6.79 .
4 Mn 4a 15 Mn 4a 7.35 .
4 Mn 4a 16 Mn 4a 4.62 .
4 Mn 4a 17 Mn 4a 5.97 .
4 Mn 4a 18 Mn 4a 4.51 .
4 Mn 4a 19 Mn 4a 7.15 .
4 Mn 4a 20 Mn 4a 5.60 .
4 Mn 4a 21 As 4a 6.36 .
4 Mn 4a 22 As 4a 2.57 .
4 Mn 4a 23 As 4a 2.66 .
4 Mn 4a 24 As 4a 4.30 .
4 Mn 4a 25 As 4a 5.48 .
4 Mn 4a 26 As 4a 2.43 .
4 Mn 4a 27 As 4a 5.27 .
4 Mn 4a 28 As 4a 2.55 .
4 Mn 4a 29 As 4a 5.01 .
4 Mn 4a 30 As 4a 5.04 .
4 Mn 4a 31 As 4a 6.06 .
4 Mn 4a 32 As 4a 6.86 .
4 Mn 4a 33 As 4a 8.23 .
4 Mn 4a 34 As 4a 4.65 .
4 Mn 4a 35 As 4a 5.83 .
4 Mn 4a 36 As 4a 5.90 .
5 Mn 4a 6 Mn 4a 6.96 .
5 Mn 4a 7 Mn 4a 4.72 .
5 Mn 4a 8 Mn 4a 4.63 .
5 Mn 4a 9 Mn 4a 4.52 .
5 Mn 4a 10 Mn 4a 2.76 .
5 Mn 4a 11 Mn 4a 4.23 .
5 Mn 4a 12 Mn 4a 5.81 .
5 Mn 4a 13 Mn 4a 4.62 .
5 Mn 4a 14 Mn 4a 7.35 .
5 Mn 4a 15 Mn 4a 6.79 .
5 Mn 4a 16 Mn 4a 6.83 .
5 Mn 4a 17 Mn 4a 7.52 .
5 Mn 4a 18 Mn 4a 2.80 .
5 Mn 4a 19 Mn 4a 6.67 .
5 Mn 4a 20 Mn 4a 5.30 .
5 Mn 4a 21 As 4a 4.75 .
5 Mn 4a 22 As 4a 6.16 .
5 Mn 4a 23 As 4a 5.98 .
5 Mn 4a 24 As 4a 2.55 .
5 Mn 4a 25 As 4a 2.51 .
5 Mn 4a 26 As 4a 4.79 .
5 Mn 4a 27 As 4a 5.21 .
5 Mn 4a 28 As 4a 2.58 .
5 Mn 4a 29 As 4a 2.54 .
5 Mn 4a 30 As 4a 7.58 .
5 Mn 4a 31 As 4a 8.04 .
5 Mn 4a 32 As 4a 4.71 .
5 Mn 4a 33 As 4a 6.92 .
5 Mn 4a 34 As 4a 5.08 .
5 Mn 4a 35 As 4a 4.52 .
5 Mn 4a 36 As 4a 6.92 .
6 Mn 4a 7 Mn 4a 4.63 .
6 Mn 4a 8 Mn 4a 4.72 .
6 Mn 4a 9 Mn 4a 2.76 .
6 Mn 4a 10 Mn 4a 4.52 .
6 Mn 4a 11 Mn 4a 5.81 .
6 Mn 4a 12 Mn 4a 4.23 .
6 Mn 4a 13 Mn 4a 7.35 .
6 Mn 4a 14 Mn 4a 4.62 .
6 Mn 4a 15 Mn 4a 6.83 .
6 Mn 4a 16 Mn 4a 6.79 .
6 Mn 4a 17 Mn 4a 2.80 .
6 Mn 4a 18 Mn 4a 7.52 .
6 Mn 4a 19 Mn 4a 5.30 .
6 Mn 4a 20 Mn 4a 6.67 .
6 Mn 4a 21 As 4a 6.16 .
6 Mn 4a 22 As 4a 4.75 .
6 Mn 4a 23 As 4a 2.55 .
6 Mn 4a 24 As 4a 5.98 .
6 Mn 4a 25 As 4a 4.79 .
6 Mn 4a 26 As 4a 2.51 .
6 Mn 4a 27 As 4a 2.58 .
6 Mn 4a 28 As 4a 5.21 .
6 Mn 4a 29 As 4a 7.58 .
6 Mn 4a 30 As 4a 2.54 .
6 Mn 4a 31 As 4a 4.71 .
6 Mn 4a 32 As 4a 8.04 .
6 Mn 4a 33 As 4a 5.08 .
6 Mn 4a 34 As 4a 6.92 .
6 Mn 4a 35 As 4a 6.92 .
6 Mn 4a 36 As 4a 4.52 .
7 Mn 4a 8 Mn 4a 7.95 .
7 Mn 4a 9 Mn 4a 2.83 .
7 Mn 4a 10 Mn 4a 6.02 .
7 Mn 4a 11 Mn 4a 4.45 .
7 Mn 4a 12 Mn 4a 6.40 .
7 Mn 4a 13 Mn 4a 4.51 .
7 Mn 4a 14 Mn 4a 5.97 .
7 Mn 4a 15 Mn 4a 7.52 .
7 Mn 4a 16 Mn 4a 2.80 .
7 Mn 4a 17 Mn 4a 6.79 .
7 Mn 4a 18 Mn 4a 6.14 .
7 Mn 4a 19 Mn 4a 4.48 .
7 Mn 4a 20 Mn 4a 6.69 .
7 Mn 4a 21 As 4a 7.15 .
7 Mn 4a 22 As 4a 2.42 .
7 Mn 4a 23 As 4a 2.54 .
7 Mn 4a 24 As 4a 5.75 .
7 Mn 4a 25 As 4a 2.48 .
7 Mn 4a 26 As 4a 5.61 .
7 Mn 4a 27 As 4a 4.95 .
7 Mn 4a 28 As 4a 4.72 .
7 Mn 4a 29 As 4a 4.81 .
7 Mn 4a 30 As 4a 6.12 .
7 Mn 4a 31 As 4a 4.83 .
7 Mn 4a 32 As 4a 6.07 .
7 Mn 4a 33 As 4a 5.99 .
7 Mn 4a 34 As 4a 4.73 .
7 Mn 4a 35 As 4a 2.44 .
7 Mn 4a 36 As 4a 7.84 .
8 Mn 4a 9 Mn 4a 6.02 .
8 Mn 4a 10 Mn 4a 2.83 .
8 Mn 4a 11 Mn 4a 6.40 .
8 Mn 4a 12 Mn 4a 4.45 .
8 Mn 4a 13 Mn 4a 5.97 .
8 Mn 4a 14 Mn 4a 4.51 .
8 Mn 4a 15 Mn 4a 2.80 .
8 Mn 4a 16 Mn 4a 7.52 .
8 Mn 4a 17 Mn 4a 6.14 .
8 Mn 4a 18 Mn 4a 6.79 .
8 Mn 4a 19 Mn 4a 6.69 .
8 Mn 4a 20 Mn 4a 4.48 .
8 Mn 4a 21 As 4a 2.42 .
8 Mn 4a 22 As 4a 7.15 .
8 Mn 4a 23 As 4a 5.75 .
8 Mn 4a 24 As 4a 2.54 .
8 Mn 4a 25 As 4a 5.61 .
8 Mn 4a 26 As 4a 2.48 .
8 Mn 4a 27 As 4a 4.72 .
8 Mn 4a 28 As 4a 4.95 .
8 Mn 4a 29 As 4a 6.12 .
8 Mn 4a 30 As 4a 4.81 .
8 Mn 4a 31 As 4a 6.07 .
8 Mn 4a 32 As 4a 4.83 .
8 Mn 4a 33 As 4a 4.73 .
8 Mn 4a 34 As 4a 5.99 .
8 Mn 4a 35 As 4a 7.84 .
8 Mn 4a 36 As 4a 2.44 .
9 Mn 4a 10 Mn 4a 6.23 .
9 Mn 4a 11 Mn 4a 5.60 .
9 Mn 4a 12 Mn 4a 4.53 .
9 Mn 4a 13 Mn 4a 5.60 .
9 Mn 4a 14 Mn 4a 7.15 .
9 Mn 4a 15 Mn 4a 6.67 .
9 Mn 4a 16 Mn 4a 5.30 .
9 Mn 4a 17 Mn 4a 4.48 .
9 Mn 4a 18 Mn 4a 6.69 .
9 Mn 4a 19 Mn 4a 6.79 .
9 Mn 4a 20 Mn 4a 8.32 .
9 Mn 4a 21 As 4a 5.43 .
9 Mn 4a 22 As 4a 3.54 .
9 Mn 4a 23 As 4a 2.54 .
9 Mn 4a 24 As 4a 4.14 .
9 Mn 4a 25 As 4a 2.46 .
9 Mn 4a 26 As 4a 4.72 .
9 Mn 4a 27 As 4a 2.41 .
9 Mn 4a 28 As 4a 5.83 .
9 Mn 4a 29 As 4a 4.83 .
9 Mn 4a 30 As 4a 4.70 .
9 Mn 4a 31 As 4a 6.73 .
9 Mn 4a 32 As 4a 7.41 .
9 Mn 4a 33 As 4a 5.88 .
9 Mn 4a 34 As 4a 6.87 .
9 Mn 4a 35 As 4a 4.62 .
9 Mn 4a 36 As 4a 7.28 .
10 Mn 4a 11 Mn 4a 4.53 .
10 Mn 4a 12 Mn 4a 5.60 .
10 Mn 4a 13 Mn 4a 7.15 .
10 Mn 4a 14 Mn 4a 5.60 .
10 Mn 4a 15 Mn 4a 5.30 .
10 Mn 4a 16 Mn 4a 6.67 .
10 Mn 4a 17 Mn 4a 6.69 .
10 Mn 4a 18 Mn 4a 4.48 .
10 Mn 4a 19 Mn 4a 8.32 .
10 Mn 4a 20 Mn 4a 6.79 .
10 Mn 4a 21 As 4a 3.54 .
10 Mn 4a 22 As 4a 5.43 .
10 Mn 4a 23 As 4a 4.14 .
10 Mn 4a 24 As 4a 2.54 .
10 Mn 4a 25 As 4a 4.72 .
10 Mn 4a 26 As 4a 2.46 .
10 Mn 4a 27 As 4a 5.83 .
10 Mn 4a 28 As 4a 2.41 .
10 Mn 4a 29 As 4a 4.70 .
10 Mn 4a 30 As 4a 4.83 .
10 Mn 4a 31 As 4a 7.41 .
10 Mn 4a 32 As 4a 6.73 .
10 Mn 4a 33 As 4a 6.87 .
10 Mn 4a 34 As 4a 5.88 .
10 Mn 4a 35 As 4a 7.28 .
10 Mn 4a 36 As 4a 4.62 .
11 Mn 4a 12 Mn 4a 8.59 .
11 Mn 4a 13 Mn 4a 5.40 .
11 Mn 4a 14 Mn 4a 4.49 .
11 Mn 4a 15 Mn 4a 5.64 .
11 Mn 4a 16 Mn 4a 3.45 .
11 Mn 4a 17 Mn 4a 6.75 .
11 Mn 4a 18 Mn 4a 2.69 .
11 Mn 4a 19 Mn 4a 5.94 .
11 Mn 4a 20 Mn 4a 2.94 .
11 Mn 4a 21 As 4a 7.51 .
11 Mn 4a 22 As 4a 2.44 .
11 Mn 4a 23 As 4a 4.64 .
11 Mn 4a 24 As 4a 5.01 .
11 Mn 4a 25 As 4a 6.48 .
11 Mn 4a 26 As 4a 4.83 .
11 Mn 4a 27 As 4a 7.60 .
11 Mn 4a 28 As 4a 2.49 .
11 Mn 4a 29 As 4a 3.54 .
11 Mn 4a 30 As 4a 6.81 .
11 Mn 4a 31 As 4a 4.25 .
11 Mn 4a 32 As 4a 4.54 .
11 Mn 4a 33 As 4a 7.16 .
11 Mn 4a 34 As 4a 2.46 .
11 Mn 4a 35 As 4a 5.57 .
11 Mn 4a 36 As 4a 5.00 .
12 Mn 4a 13 Mn 4a 4.49 .
12 Mn 4a 14 Mn 4a 5.40 .
12 Mn 4a 15 Mn 4a 3.45 .
12 Mn 4a 16 Mn 4a 5.64 .
12 Mn 4a 17 Mn 4a 2.69 .
12 Mn 4a 18 Mn 4a 6.75 .
12 Mn 4a 19 Mn 4a 2.94 .
12 Mn 4a 20 Mn 4a 5.94 .
12 Mn 4a 21 As 4a 2.44 .
12 Mn 4a 22 As 4a 7.51 .
12 Mn 4a 23 As 4a 5.01 .
12 Mn 4a 24 As 4a 4.64 .
12 Mn 4a 25 As 4a 4.83 .
12 Mn 4a 26 As 4a 6.48 .
12 Mn 4a 27 As 4a 2.49 .
12 Mn 4a 28 As 4a 7.60 .
12 Mn 4a 29 As 4a 6.81 .
12 Mn 4a 30 As 4a 3.54 .
12 Mn 4a 31 As 4a 4.54 .
12 Mn 4a 32 As 4a 4.25 .
12 Mn 4a 33 As 4a 2.46 .
12 Mn 4a 34 As 4a 7.16 .
12 Mn 4a 35 As 4a 5.00 .
12 Mn 4a 36 As 4a 5.57 .
13 Mn 4a 14 Mn 4a 6.55 .
13 Mn 4a 15 Mn 4a 3.18 .
13 Mn 4a 16 Mn 4a 4.57 .
13 Mn 4a 17 Mn 4a 4.59 .
13 Mn 4a 18 Mn 4a 3.80 .
13 Mn 4a 19 Mn 4a 3.18 .
13 Mn 4a 20 Mn 4a 3.76 .
13 Mn 4a 21 As 4a 5.04 .
13 Mn 4a 22 As 4a 5.01 .
13 Mn 4a 23 As 4a 6.86 .
13 Mn 4a 24 As 4a 6.06 .
13 Mn 4a 25 As 4a 4.65 .
13 Mn 4a 26 As 4a 8.23 .
13 Mn 4a 27 As 4a 5.90 .
13 Mn 4a 28 As 4a 5.83 .
13 Mn 4a 29 As 4a 2.57 .
13 Mn 4a 30 As 4a 6.36 .
13 Mn 4a 31 As 4a 4.30 .
13 Mn 4a 32 As 4a 2.66 .
13 Mn 4a 33 As 4a 2.43 .
13 Mn 4a 34 As 4a 5.48 .
13 Mn 4a 35 As 4a 2.55 .
13 Mn 4a 36 As 4a 5.27 .
14 Mn 4a 15 Mn 4a 4.57 .
14 Mn 4a 16 Mn 4a 3.18 .
14 Mn 4a 17 Mn 4a 3.80 .
14 Mn 4a 18 Mn 4a 4.59 .
14 Mn 4a 19 Mn 4a 3.76 .
14 Mn 4a 20 Mn 4a 3.18 .
14 Mn 4a 21 As 4a 5.01 .
14 Mn 4a 22 As 4a 5.04 .
14 Mn 4a 23 As 4a 6.06 .
14 Mn 4a 24 As 4a 6.86 .
14 Mn 4a 25 As 4a 8.23 .
14 Mn 4a 26 As 4a 4.65 .
14 Mn 4a 27 As 4a 5.83 .
14 Mn 4a 28 As 4a 5.90 .
14 Mn 4a 29 As 4a 6.36 .
14 Mn 4a 30 As 4a 2.57 .
14 Mn 4a 31 As 4a 2.66 .
14 Mn 4a 32 As 4a 4.30 .
14 Mn 4a 33 As 4a 5.48 .
14 Mn 4a 34 As 4a 2.43 .
14 Mn 4a 35 As 4a 5.27 .
14 Mn 4a 36 As 4a 2.55 .
15 Mn 4a 16 Mn 4a 6.96 .
15 Mn 4a 17 Mn 4a 4.72 .
15 Mn 4a 18 Mn 4a 4.63 .
15 Mn 4a 19 Mn 4a 4.52 .
15 Mn 4a 20 Mn 4a 2.76 .
15 Mn 4a 21 As 4a 2.54 .
15 Mn 4a 22 As 4a 7.58 .
15 Mn 4a 23 As 4a 8.04 .
15 Mn 4a 24 As 4a 4.71 .
15 Mn 4a 25 As 4a 6.92 .
15 Mn 4a 26 As 4a 5.08 .
15 Mn 4a 27 As 4a 4.52 .
15 Mn 4a 28 As 4a 6.92 .
15 Mn 4a 29 As 4a 4.75 .
15 Mn 4a 30 As 4a 6.16 .
15 Mn 4a 31 As 4a 5.98 .
15 Mn 4a 32 As 4a 2.55 .
15 Mn 4a 33 As 4a 2.51 .
15 Mn 4a 34 As 4a 4.79 .
15 Mn 4a 35 As 4a 5.21 .
15 Mn 4a 36 As 4a 2.58 .
16 Mn 4a 17 Mn 4a 4.63 .
16 Mn 4a 18 Mn 4a 4.72 .
16 Mn 4a 19 Mn 4a 2.76 .
16 Mn 4a 20 Mn 4a 4.52 .
16 Mn 4a 21 As 4a 7.58 .
16 Mn 4a 22 As 4a 2.54 .
16 Mn 4a 23 As 4a 4.71 .
16 Mn 4a 24 As 4a 8.04 .
16 Mn 4a 25 As 4a 5.08 .
16 Mn 4a 26 As 4a 6.92 .
16 Mn 4a 27 As 4a 6.92 .
16 Mn 4a 28 As 4a 4.52 .
16 Mn 4a 29 As 4a 6.16 .
16 Mn 4a 30 As 4a 4.75 .
16 Mn 4a 31 As 4a 2.55 .
16 Mn 4a 32 As 4a 5.98 .
16 Mn 4a 33 As 4a 4.79 .
16 Mn 4a 34 As 4a 2.51 .
16 Mn 4a 35 As 4a 2.58 .
16 Mn 4a 36 As 4a 5.21 .
17 Mn 4a 18 Mn 4a 7.95 .
17 Mn 4a 19 Mn 4a 2.83 .
17 Mn 4a 20 Mn 4a 6.02 .
17 Mn 4a 21 As 4a 4.81 .
17 Mn 4a 22 As 4a 6.12 .
17 Mn 4a 23 As 4a 4.83 .
17 Mn 4a 24 As 4a 6.07 .
17 Mn 4a 25 As 4a 5.99 .
17 Mn 4a 26 As 4a 4.73 .
17 Mn 4a 27 As 4a 2.44 .
17 Mn 4a 28 As 4a 7.84 .
17 Mn 4a 29 As 4a 7.15 .
17 Mn 4a 30 As 4a 2.42 .
17 Mn 4a 31 As 4a 2.54 .
17 Mn 4a 32 As 4a 5.75 .
17 Mn 4a 33 As 4a 2.48 .
17 Mn 4a 34 As 4a 5.61 .
17 Mn 4a 35 As 4a 4.95 .
17 Mn 4a 36 As 4a 4.72 .
18 Mn 4a 19 Mn 4a 6.02 .
18 Mn 4a 20 Mn 4a 2.83 .
18 Mn 4a 21 As 4a 6.12 .
18 Mn 4a 22 As 4a 4.81 .
18 Mn 4a 23 As 4a 6.07 .
18 Mn 4a 24 As 4a 4.83 .
18 Mn 4a 25 As 4a 4.73 .
18 Mn 4a 26 As 4a 5.99 .
18 Mn 4a 27 As 4a 7.84 .
18 Mn 4a 28 As 4a 2.44 .
18 Mn 4a 29 As 4a 2.42 .
18 Mn 4a 30 As 4a 7.15 .
18 Mn 4a 31 As 4a 5.75 .
18 Mn 4a 32 As 4a 2.54 .
18 Mn 4a 33 As 4a 5.61 .
18 Mn 4a 34 As 4a 2.48 .
18 Mn 4a 35 As 4a 4.72 .
18 Mn 4a 36 As 4a 4.95 .
19 Mn 4a 20 Mn 4a 6.23 .
19 Mn 4a 21 As 4a 4.83 .
19 Mn 4a 22 As 4a 4.70 .
19 Mn 4a 23 As 4a 6.73 .
19 Mn 4a 24 As 4a 7.41 .
19 Mn 4a 25 As 4a 5.88 .
19 Mn 4a 26 As 4a 6.87 .
19 Mn 4a 27 As 4a 4.62 .
19 Mn 4a 28 As 4a 7.28 .
19 Mn 4a 29 As 4a 5.43 .
19 Mn 4a 30 As 4a 3.54 .
19 Mn 4a 31 As 4a 2.54 .
19 Mn 4a 32 As 4a 4.14 .
19 Mn 4a 33 As 4a 2.46 .
19 Mn 4a 34 As 4a 4.72 .
19 Mn 4a 35 As 4a 2.41 .
19 Mn 4a 36 As 4a 5.83 .
20 Mn 4a 21 As 4a 4.70 .
20 Mn 4a 22 As 4a 4.83 .
20 Mn 4a 23 As 4a 7.41 .
20 Mn 4a 24 As 4a 6.73 .
20 Mn 4a 25 As 4a 6.87 .
20 Mn 4a 26 As 4a 5.88 .
20 Mn 4a 27 As 4a 7.28 .
20 Mn 4a 28 As 4a 4.62 .
20 Mn 4a 29 As 4a 3.54 .
20 Mn 4a 30 As 4a 5.43 .
20 Mn 4a 31 As 4a 4.14 .
20 Mn 4a 32 As 4a 2.54 .
20 Mn 4a 33 As 4a 4.72 .
20 Mn 4a 34 As 4a 2.46 .
20 Mn 4a 35 As 4a 5.83 .
20 Mn 4a 36 As 4a 2.41 .
21 As 4a 22 As 4a 8.83 .
21 As 4a 23 As 4a 6.56 .
21 As 4a 24 As 4a 3.38 .
21 As 4a 25 As 4a 4.94 .
21 As 4a 26 As 4a 4.50 .
21 As 4a 27 As 4a 3.78 .
21 As 4a 28 As 4a 5.83 .
21 As 4a 29 As 4a 6.79 .
21 As 4a 30 As 4a 5.94 .
21 As 4a 31 As 4a 6.65 .
21 As 4a 32 As 4a 3.70 .
21 As 4a 33 As 4a 3.58 .
21 As 4a 34 As 4a 5.95 .
21 As 4a 35 As 4a 6.23 .
21 As 4a 36 As 4a 3.60 .
22 As 4a 23 As 4a 3.38 .
22 As 4a 24 As 4a 6.56 .
22 As 4a 25 As 4a 4.50 .
22 As 4a 26 As 4a 4.94 .
22 As 4a 27 As 4a 5.83 .
22 As 4a 28 As 4a 3.78 .
22 As 4a 29 As 4a 5.94 .
22 As 4a 30 As 4a 6.79 .
22 As 4a 31 As 4a 3.70 .
22 As 4a 32 As 4a 6.65 .
22 As 4a 33 As 4a 5.95 .
22 As 4a 34 As 4a 3.58 .
22 As 4a 35 As 4a 3.60 .
22 As 4a 36 As 4a 6.23 .
23 As 4a 24 As 4a 6.21 .
23 As 4a 25 As 4a 3.49 .
23 As 4a 26 As 4a 3.47 .
23 As 4a 27 As 4a 3.75 .
23 As 4a 28 As 4a 3.87 .
23 As 4a 29 As 4a 6.65 .
23 As 4a 30 As 4a 3.70 .
23 As 4a 31 As 4a 6.79 .
23 As 4a 32 As 4a 8.46 .
23 As 4a 33 As 4a 6.74 .
23 As 4a 34 As 4a 5.68 .
23 As 4a 35 As 4a 4.98 .
23 As 4a 36 As 4a 6.23 .
24 As 4a 25 As 4a 3.47 .
24 As 4a 26 As 4a 3.49 .
24 As 4a 27 As 4a 3.87 .
24 As 4a 28 As 4a 3.75 .
24 As 4a 29 As 4a 3.70 .
24 As 4a 30 As 4a 6.65 .
24 As 4a 31 As 4a 8.46 .
24 As 4a 32 As 4a 6.79 .
24 As 4a 33 As 4a 5.68 .
24 As 4a 34 As 4a 6.74 .
24 As 4a 35 As 4a 6.23 .
24 As 4a 36 As 4a 4.98 .
25 As 4a 26 As 4a 6.67 .
25 As 4a 27 As 4a 3.76 .
25 As 4a 28 As 4a 5.10 .
25 As 4a 29 As 4a 3.58 .
25 As 4a 30 As 4a 5.95 .
25 As 4a 31 As 4a 6.74 .
25 As 4a 32 As 4a 5.68 .
25 As 4a 33 As 4a 6.79 .
25 As 4a 34 As 4a 7.20 .
25 As 4a 35 As 4a 3.47 .
25 As 4a 36 As 4a 7.91 .
26 As 4a 27 As 4a 5.10 .
26 As 4a 28 As 4a 3.76 .
26 As 4a 29 As 4a 5.95 .
26 As 4a 30 As 4a 3.58 .
26 As 4a 31 As 4a 5.68 .
26 As 4a 32 As 4a 6.74 .
26 As 4a 33 As 4a 7.20 .
26 As 4a 34 As 4a 6.79 .
26 As 4a 35 As 4a 7.91 .
26 As 4a 36 As 4a 3.47 .
27 As 4a 28 As 4a 7.33 .
27 As 4a 29 As 4a 6.23 .
27 As 4a 30 As 4a 3.60 .
27 As 4a 31 As 4a 4.98 .
27 As 4a 32 As 4a 6.23 .
27 As 4a 33 As 4a 3.47 .
27 As 4a 34 As 4a 7.91 .
27 As 4a 35 As 4a 6.79 .
27 As 4a 36 As 4a 6.49 .
28 As 4a 29 As 4a 3.60 .
28 As 4a 30 As 4a 6.23 .
28 As 4a 31 As 4a 6.23 .
28 As 4a 32 As 4a 4.98 .
28 As 4a 33 As 4a 7.91 .
28 As 4a 34 As 4a 3.47 .
28 As 4a 35 As 4a 6.49 .
28 As 4a 36 As 4a 6.79 .
29 As 4a 30 As 4a 8.83 .
29 As 4a 31 As 4a 6.56 .
29 As 4a 32 As 4a 3.38 .
29 As 4a 33 As 4a 4.94 .
29 As 4a 34 As 4a 4.50 .
29 As 4a 35 As 4a 3.78 .
29 As 4a 36 As 4a 5.83 .
30 As 4a 31 As 4a 3.38 .
30 As 4a 32 As 4a 6.56 .
30 As 4a 33 As 4a 4.50 .
30 As 4a 34 As 4a 4.94 .
30 As 4a 35 As 4a 5.83 .
30 As 4a 36 As 4a 3.78 .
31 As 4a 32 As 4a 6.21 .
31 As 4a 33 As 4a 3.49 .
31 As 4a 34 As 4a 3.47 .
31 As 4a 35 As 4a 3.75 .
31 As 4a 36 As 4a 3.87 .
32 As 4a 33 As 4a 3.47 .
32 As 4a 34 As 4a 3.49 .
32 As 4a 35 As 4a 3.87 .
32 As 4a 36 As 4a 3.75 .
33 As 4a 34 As 4a 6.67 .
33 As 4a 35 As 4a 3.76 .
33 As 4a 36 As 4a 5.10 .
34 As 4a 35 As 4a 5.10 .
34 As 4a 36 As 4a 3.76 .
35 As 4a 36 As 4a 7.33 .
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, 6) 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-28832
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