Material:

Mn4As3

ID:

MMD-1017

Explore database:

Compounds with the same formula: Mn4As3 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn4As3

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

13.0099

b (Å)

3.5349

c (Å)

9.3996

α (deg.)

90.000

β (deg.)

103.847

γ (deg.)

90.000

Volume (Å3)

419.712

Density (g/cm3)

7.035

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-149.3 meV/atom

Formation energy above hull

55.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn4As3

1 entry found

Compounds with the same elements: Mn-As

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

42.97 μB/cell

Averaged magnetic moment

1.53 μB/atom

Magnetic polarization, Js = μ0Ms

1.19 T (= 947.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.64 MJ/m3 (= 1.66 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.19 MJ/m3 (= -0.50 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.83 MJ/m3 (= -2.17 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.75

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4i 0.782764 0.000000 0.834048 2.90 . .
2 Mn 4i 0.717236 0.500000 0.165952 2.90 . .
3 Mn 4i 0.656942 0.000000 0.450233 2.77 . .
4 Mn 4i 0.843058 0.500000 0.549767 2.78 . .
5 Mn 4i 0.567839 0.000000 0.712364 2.45 . .
6 Mn 4i 0.932161 0.500000 0.287636 2.45 . .
7 Mn 4i 0.000000 0.000000 0.500000 2.19 . .
8 Mn 4i 0.000000 0.000000 0.000000 2.98 . .
9 Mn 4i 0.282764 0.500000 0.834048 2.90 . .
10 Mn 4i 0.217236 0.000000 0.165952 2.90 . .
11 Mn 4i 0.156942 0.500000 0.450233 2.78 . .
12 Mn 4i 0.343058 0.000000 0.549767 2.77 . .
13 Mn 2c 0.067839 0.500000 0.712364 2.45 . .
14 Mn 2c 0.432161 0.000000 0.287636 2.45 . .
15 Mn 2a 0.500000 0.500000 0.500000 2.18 . .
16 Mn 2a 0.500000 0.500000 0.000000 2.98 . .
17 As 4i 0.937519 0.000000 0.726707 -0.12 . .
18 As 4i 0.562481 0.500000 0.273293 -0.12 . .
19 As 4i 0.813479 0.000000 0.346584 -0.10 . .
20 As 4i 0.686521 0.500000 0.653416 -0.10 . .
21 As 4i 0.638353 0.000000 0.979230 -0.12 . .
22 As 4i 0.861647 0.500000 0.020770 -0.12 . .
23 As 4i 0.437519 0.500000 0.726707 -0.12 . .
24 As 4i 0.062481 0.000000 0.273293 -0.12 . .
25 As 4i 0.313479 0.500000 0.346584 -0.10 . .
26 As 4i 0.186521 0.000000 0.653416 -0.10 . .
27 As 4i 0.138353 0.500000 0.979230 -0.12 . .
28 As 4i 0.361647 0.000000 0.020770 -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 4i 2 Mn 4i 3.85 .
1 Mn 4i 3 Mn 4i 3.59 .
1 Mn 4i 4 Mn 4i 3.45 .
1 Mn 4i 5 Mn 4i 2.76 .
1 Mn 4i 6 Mn 4i 4.59 .
1 Mn 4i 7 Mn 4i 4.70 .
1 Mn 4i 8 Mn 4i 2.88 .
1 Mn 4i 9 Mn 4i 6.74 .
1 Mn 4i 10 Mn 4i 5.77 .
1 Mn 4i 11 Mn 4i 6.85 .
1 Mn 4i 12 Mn 4i 5.71 .
1 Mn 4i 13 Mn 2c 4.50 .
1 Mn 4i 14 Mn 2c 6.00 .
1 Mn 4i 15 Mn 2a 4.58 .
1 Mn 4i 16 Mn 2a 4.67 .
1 Mn 4i 17 As 4i 2.46 .
1 Mn 4i 18 As 4i 5.65 .
1 Mn 4i 19 As 4i 4.69 .
1 Mn 4i 20 As 4i 2.56 .
1 Mn 4i 21 As 4i 2.57 .
1 Mn 4i 22 As 4i 2.53 .
1 Mn 4i 23 As 4i 4.71 .
1 Mn 4i 24 As 4i 4.81 .
1 Mn 4i 25 As 4i 6.93 .
1 Mn 4i 26 As 4i 5.89 .
1 Mn 4i 27 As 4i 4.83 .
1 Mn 4i 28 As 4i 6.14 .
2 Mn 4i 3 Mn 4i 3.45 .
2 Mn 4i 4 Mn 4i 3.59 .
2 Mn 4i 5 Mn 4i 4.59 .
2 Mn 4i 6 Mn 4i 2.76 .
2 Mn 4i 7 Mn 4i 4.58 .
2 Mn 4i 8 Mn 4i 4.67 .
2 Mn 4i 9 Mn 4i 5.77 .
2 Mn 4i 10 Mn 4i 6.74 .
2 Mn 4i 11 Mn 4i 5.71 .
2 Mn 4i 12 Mn 4i 6.85 .
2 Mn 4i 13 Mn 2c 6.00 .
2 Mn 4i 14 Mn 2c 4.50 .
2 Mn 4i 15 Mn 2a 4.70 .
2 Mn 4i 16 Mn 2a 2.88 .
2 Mn 4i 17 As 4i 5.65 .
2 Mn 4i 18 As 4i 2.46 .
2 Mn 4i 19 As 4i 2.56 .
2 Mn 4i 20 As 4i 4.69 .
2 Mn 4i 21 As 4i 2.53 .
2 Mn 4i 22 As 4i 2.57 .
2 Mn 4i 23 As 4i 4.81 .
2 Mn 4i 24 As 4i 4.71 .
2 Mn 4i 25 As 4i 5.89 .
2 Mn 4i 26 As 4i 6.93 .
2 Mn 4i 27 As 4i 6.14 .
2 Mn 4i 28 As 4i 4.83 .
3 Mn 4i 4 Mn 4i 2.96 .
3 Mn 4i 5 Mn 4i 2.96 .
3 Mn 4i 6 Mn 4i 4.57 .
3 Mn 4i 7 Mn 4i 4.37 .
3 Mn 4i 8 Mn 4i 5.97 .
3 Mn 4i 9 Mn 4i 6.85 .
3 Mn 4i 10 Mn 4i 5.71 .
3 Mn 4i 11 Mn 4i 6.74 .
3 Mn 4i 12 Mn 4i 4.40 .
3 Mn 4i 13 Mn 2c 5.61 .
3 Mn 4i 14 Mn 2c 2.96 .
3 Mn 4i 15 Mn 2a 2.82 .
3 Mn 4i 16 Mn 2a 4.59 .
3 Mn 4i 17 As 4i 3.94 .
3 Mn 4i 18 As 4i 2.53 .
3 Mn 4i 19 As 4i 2.46 .
3 Mn 4i 20 As 4i 2.56 .
3 Mn 4i 21 As 4i 4.38 .
3 Mn 4i 22 As 4i 5.63 .
3 Mn 4i 23 As 4i 4.65 .
3 Mn 4i 24 As 4i 5.90 .
3 Mn 4i 25 As 4i 4.69 .
3 Mn 4i 26 As 4i 6.69 .
3 Mn 4i 27 As 4i 7.22 .
3 Mn 4i 28 As 4i 4.86 .
4 Mn 4i 5 Mn 4i 4.57 .
4 Mn 4i 6 Mn 4i 2.96 .
4 Mn 4i 7 Mn 4i 2.82 .
4 Mn 4i 8 Mn 4i 4.59 .
4 Mn 4i 9 Mn 4i 5.71 .
4 Mn 4i 10 Mn 4i 6.85 .
4 Mn 4i 11 Mn 4i 4.40 .
4 Mn 4i 12 Mn 4i 6.74 .
4 Mn 4i 13 Mn 2c 2.96 .
4 Mn 4i 14 Mn 2c 5.61 .
4 Mn 4i 15 Mn 2a 4.37 .
4 Mn 4i 16 Mn 2a 5.97 .
4 Mn 4i 17 As 4i 2.53 .
4 Mn 4i 18 As 4i 3.94 .
4 Mn 4i 19 As 4i 2.56 .
4 Mn 4i 20 As 4i 2.46 .
4 Mn 4i 21 As 4i 5.63 .
4 Mn 4i 22 As 4i 4.38 .
4 Mn 4i 23 As 4i 5.90 .
4 Mn 4i 24 As 4i 4.65 .
4 Mn 4i 25 As 4i 6.69 .
4 Mn 4i 26 As 4i 4.69 .
4 Mn 4i 27 As 4i 4.86 .
4 Mn 4i 28 As 4i 7.22 .
5 Mn 4i 6 Mn 4i 6.52 .
5 Mn 4i 7 Mn 4i 6.40 .
5 Mn 4i 8 Mn 4i 5.63 .
5 Mn 4i 9 Mn 4i 4.50 .
5 Mn 4i 10 Mn 4i 6.00 .
5 Mn 4i 11 Mn 4i 5.61 .
5 Mn 4i 12 Mn 4i 2.96 .
5 Mn 4i 13 Mn 2c 6.74 .
5 Mn 4i 14 Mn 2c 3.96 .
5 Mn 4i 15 Mn 2a 2.65 .
5 Mn 4i 16 Mn 2a 3.51 .
5 Mn 4i 17 As 4i 4.78 .
5 Mn 4i 18 As 4i 4.47 .
5 Mn 4i 19 As 4i 5.22 .
5 Mn 4i 20 As 4i 2.49 .
5 Mn 4i 21 As 4i 2.46 .
5 Mn 4i 22 As 4i 4.56 .
5 Mn 4i 23 As 4i 2.48 .
5 Mn 4i 24 As 4i 6.88 .
5 Mn 4i 25 As 4i 4.52 .
5 Mn 4i 26 As 4i 4.86 .
5 Mn 4i 27 As 4i 6.88 .
5 Mn 4i 28 As 4i 4.40 .
6 Mn 4i 7 Mn 4i 2.65 .
6 Mn 4i 8 Mn 4i 3.51 .
6 Mn 4i 9 Mn 4i 6.00 .
6 Mn 4i 10 Mn 4i 4.50 .
6 Mn 4i 11 Mn 4i 2.96 .
6 Mn 4i 12 Mn 4i 5.61 .
6 Mn 4i 13 Mn 2c 3.96 .
6 Mn 4i 14 Mn 2c 6.74 .
6 Mn 4i 15 Mn 2a 6.40 .
6 Mn 4i 16 Mn 2a 5.63 .
6 Mn 4i 17 As 4i 4.47 .
6 Mn 4i 18 As 4i 4.78 .
6 Mn 4i 19 As 4i 2.49 .
6 Mn 4i 20 As 4i 5.22 .
6 Mn 4i 21 As 4i 4.56 .
6 Mn 4i 22 As 4i 2.46 .
6 Mn 4i 23 As 4i 6.88 .
6 Mn 4i 24 As 4i 2.48 .
6 Mn 4i 25 As 4i 4.86 .
6 Mn 4i 26 As 4i 4.52 .
6 Mn 4i 27 As 4i 4.40 .
6 Mn 4i 28 As 4i 6.88 .
7 Mn 4i 8 Mn 4i 4.70 .
7 Mn 4i 9 Mn 4i 4.58 .
7 Mn 4i 10 Mn 4i 4.70 .
7 Mn 4i 11 Mn 4i 2.82 .
7 Mn 4i 12 Mn 4i 4.37 .
7 Mn 4i 13 Mn 2c 2.65 .
7 Mn 4i 14 Mn 2c 6.40 .
7 Mn 4i 15 Mn 2a 6.74 .
7 Mn 4i 16 Mn 2a 7.27 .
7 Mn 4i 17 As 4i 2.46 .
7 Mn 4i 18 As 4i 5.85 .
7 Mn 4i 19 As 4i 2.51 .
7 Mn 4i 20 As 4i 4.97 .
7 Mn 4i 21 As 4i 5.92 .
7 Mn 4i 22 As 4i 4.77 .
7 Mn 4i 23 As 4i 5.85 .
7 Mn 4i 24 As 4i 2.46 .
7 Mn 4i 25 As 4i 4.97 .
7 Mn 4i 26 As 4i 2.51 .
7 Mn 4i 27 As 4i 4.77 .
7 Mn 4i 28 As 4i 5.92 .
8 Mn 4i 9 Mn 4i 4.67 .
8 Mn 4i 10 Mn 4i 2.88 .
8 Mn 4i 11 Mn 4i 4.59 .
8 Mn 4i 12 Mn 4i 5.97 .
8 Mn 4i 13 Mn 2c 3.51 .
8 Mn 4i 14 Mn 2c 5.63 .
8 Mn 4i 15 Mn 2a 7.27 .
8 Mn 4i 16 Mn 2a 6.74 .
8 Mn 4i 17 As 4i 2.50 .
8 Mn 4i 18 As 4i 7.01 .
8 Mn 4i 19 As 4i 4.50 .
8 Mn 4i 20 As 4i 4.90 .
8 Mn 4i 21 As 4i 4.66 .
8 Mn 4i 22 As 4i 2.56 .
8 Mn 4i 23 As 4i 7.01 .
8 Mn 4i 24 As 4i 2.50 .
8 Mn 4i 25 As 4i 4.90 .
8 Mn 4i 26 As 4i 4.50 .
8 Mn 4i 27 As 4i 2.56 .
8 Mn 4i 28 As 4i 4.66 .
9 Mn 4i 10 Mn 4i 3.85 .
9 Mn 4i 11 Mn 4i 3.59 .
9 Mn 4i 12 Mn 4i 3.45 .
9 Mn 4i 13 Mn 2c 2.76 .
9 Mn 4i 14 Mn 2c 4.59 .
9 Mn 4i 15 Mn 2a 4.70 .
9 Mn 4i 16 Mn 2a 2.88 .
9 Mn 4i 17 As 4i 4.71 .
9 Mn 4i 18 As 4i 4.81 .
9 Mn 4i 19 As 4i 6.93 .
9 Mn 4i 20 As 4i 5.89 .
9 Mn 4i 21 As 4i 4.83 .
9 Mn 4i 22 As 4i 6.14 .
9 Mn 4i 23 As 4i 2.46 .
9 Mn 4i 24 As 4i 5.65 .
9 Mn 4i 25 As 4i 4.69 .
9 Mn 4i 26 As 4i 2.56 .
9 Mn 4i 27 As 4i 2.57 .
9 Mn 4i 28 As 4i 2.53 .
10 Mn 4i 11 Mn 4i 3.45 .
10 Mn 4i 12 Mn 4i 3.59 .
10 Mn 4i 13 Mn 2c 4.59 .
10 Mn 4i 14 Mn 2c 2.76 .
10 Mn 4i 15 Mn 2a 4.58 .
10 Mn 4i 16 Mn 2a 4.67 .
10 Mn 4i 17 As 4i 4.81 .
10 Mn 4i 18 As 4i 4.71 .
10 Mn 4i 19 As 4i 5.89 .
10 Mn 4i 20 As 4i 6.93 .
10 Mn 4i 21 As 4i 6.14 .
10 Mn 4i 22 As 4i 4.83 .
10 Mn 4i 23 As 4i 5.65 .
10 Mn 4i 24 As 4i 2.46 .
10 Mn 4i 25 As 4i 2.56 .
10 Mn 4i 26 As 4i 4.69 .
10 Mn 4i 27 As 4i 2.53 .
10 Mn 4i 28 As 4i 2.57 .
11 Mn 4i 12 Mn 4i 2.96 .
11 Mn 4i 13 Mn 2c 2.96 .
11 Mn 4i 14 Mn 2c 4.57 .
11 Mn 4i 15 Mn 2a 4.37 .
11 Mn 4i 16 Mn 2a 5.97 .
11 Mn 4i 17 As 4i 4.65 .
11 Mn 4i 18 As 4i 5.90 .
11 Mn 4i 19 As 4i 4.69 .
11 Mn 4i 20 As 4i 6.69 .
11 Mn 4i 21 As 4i 7.22 .
11 Mn 4i 22 As 4i 4.86 .
11 Mn 4i 23 As 4i 3.94 .
11 Mn 4i 24 As 4i 2.53 .
11 Mn 4i 25 As 4i 2.46 .
11 Mn 4i 26 As 4i 2.56 .
11 Mn 4i 27 As 4i 4.38 .
11 Mn 4i 28 As 4i 5.63 .
12 Mn 4i 13 Mn 2c 4.57 .
12 Mn 4i 14 Mn 2c 2.96 .
12 Mn 4i 15 Mn 2a 2.82 .
12 Mn 4i 16 Mn 2a 4.59 .
12 Mn 4i 17 As 4i 5.90 .
12 Mn 4i 18 As 4i 4.65 .
12 Mn 4i 19 As 4i 6.69 .
12 Mn 4i 20 As 4i 4.69 .
12 Mn 4i 21 As 4i 4.86 .
12 Mn 4i 22 As 4i 7.22 .
12 Mn 4i 23 As 4i 2.53 .
12 Mn 4i 24 As 4i 3.94 .
12 Mn 4i 25 As 4i 2.56 .
12 Mn 4i 26 As 4i 2.46 .
12 Mn 4i 27 As 4i 5.63 .
12 Mn 4i 28 As 4i 4.38 .
13 Mn 2c 14 Mn 2c 6.52 .
13 Mn 2c 15 Mn 2a 6.40 .
13 Mn 2c 16 Mn 2a 5.63 .
13 Mn 2c 17 As 4i 2.48 .
13 Mn 2c 18 As 4i 6.88 .
13 Mn 2c 19 As 4i 4.52 .
13 Mn 2c 20 As 4i 4.86 .
13 Mn 2c 21 As 4i 6.88 .
13 Mn 2c 22 As 4i 4.40 .
13 Mn 2c 23 As 4i 4.78 .
13 Mn 2c 24 As 4i 4.47 .
13 Mn 2c 25 As 4i 5.22 .
13 Mn 2c 26 As 4i 2.49 .
13 Mn 2c 27 As 4i 2.46 .
13 Mn 2c 28 As 4i 4.56 .
14 Mn 2c 15 Mn 2a 2.65 .
14 Mn 2c 16 Mn 2a 3.51 .
14 Mn 2c 17 As 4i 6.88 .
14 Mn 2c 18 As 4i 2.48 .
14 Mn 2c 19 As 4i 4.86 .
14 Mn 2c 20 As 4i 4.52 .
14 Mn 2c 21 As 4i 4.40 .
14 Mn 2c 22 As 4i 6.88 .
14 Mn 2c 23 As 4i 4.47 .
14 Mn 2c 24 As 4i 4.78 .
14 Mn 2c 25 As 4i 2.49 .
14 Mn 2c 26 As 4i 5.22 .
14 Mn 2c 27 As 4i 4.56 .
14 Mn 2c 28 As 4i 2.46 .
15 Mn 2a 16 Mn 2a 4.70 .
15 Mn 2a 17 As 4i 5.85 .
15 Mn 2a 18 As 4i 2.46 .
15 Mn 2a 19 As 4i 4.97 .
15 Mn 2a 20 As 4i 2.51 .
15 Mn 2a 21 As 4i 4.77 .
15 Mn 2a 22 As 4i 5.92 .
15 Mn 2a 23 As 4i 2.46 .
15 Mn 2a 24 As 4i 5.85 .
15 Mn 2a 25 As 4i 2.51 .
15 Mn 2a 26 As 4i 4.97 .
15 Mn 2a 27 As 4i 5.92 .
15 Mn 2a 28 As 4i 4.77 .
16 Mn 2a 17 As 4i 7.01 .
16 Mn 2a 18 As 4i 2.50 .
16 Mn 2a 19 As 4i 4.90 .
16 Mn 2a 20 As 4i 4.50 .
16 Mn 2a 21 As 4i 2.56 .
16 Mn 2a 22 As 4i 4.66 .
16 Mn 2a 23 As 4i 2.50 .
16 Mn 2a 24 As 4i 7.01 .
16 Mn 2a 25 As 4i 4.50 .
16 Mn 2a 26 As 4i 4.90 .
16 Mn 2a 27 As 4i 4.66 .
16 Mn 2a 28 As 4i 2.56 .
17 As 4i 18 As 4i 5.93 .
17 As 4i 19 As 4i 3.55 .
17 As 4i 20 As 4i 3.63 .
17 As 4i 21 As 4i 5.02 .
17 As 4i 22 As 4i 3.61 .
17 As 4i 23 As 4i 6.74 .
17 As 4i 24 As 4i 4.91 .
17 As 4i 25 As 4i 6.88 .
17 As 4i 26 As 4i 3.47 .
17 As 4i 27 As 4i 3.55 .
17 As 4i 28 As 4i 5.55 .
18 As 4i 19 As 4i 3.63 .
18 As 4i 20 As 4i 3.55 .
18 As 4i 21 As 4i 3.61 .
18 As 4i 22 As 4i 5.02 .
18 As 4i 23 As 4i 4.91 .
18 As 4i 24 As 4i 6.74 .
18 As 4i 25 As 4i 3.47 .
18 As 4i 26 As 4i 6.88 .
18 As 4i 27 As 4i 5.55 .
18 As 4i 28 As 4i 3.55 .
19 As 4i 20 As 4i 4.06 .
19 As 4i 21 As 4i 3.65 .
19 As 4i 22 As 4i 3.72 .
19 As 4i 23 As 4i 6.88 .
19 As 4i 24 As 4i 3.47 .
19 As 4i 25 As 4i 6.74 .
19 As 4i 26 As 4i 5.02 .
19 As 4i 27 As 4i 6.32 .
19 As 4i 28 As 4i 5.94 .
20 As 4i 21 As 4i 3.72 .
20 As 4i 22 As 4i 3.65 .
20 As 4i 23 As 4i 3.47 .
20 As 4i 24 As 4i 6.88 .
20 As 4i 25 As 4i 5.02 .
20 As 4i 26 As 4i 6.74 .
20 As 4i 27 As 4i 5.94 .
20 As 4i 28 As 4i 6.32 .
21 As 4i 22 As 4i 3.34 .
21 As 4i 23 As 4i 3.55 .
21 As 4i 24 As 4i 5.55 .
21 As 4i 25 As 4i 6.32 .
21 As 4i 26 As 4i 5.94 .
21 As 4i 27 As 4i 6.74 .
21 As 4i 28 As 4i 3.71 .
22 As 4i 23 As 4i 5.55 .
22 As 4i 24 As 4i 3.55 .
22 As 4i 25 As 4i 5.94 .
22 As 4i 26 As 4i 6.32 .
22 As 4i 27 As 4i 3.71 .
22 As 4i 28 As 4i 6.74 .
23 As 4i 24 As 4i 5.93 .
23 As 4i 25 As 4i 3.55 .
23 As 4i 26 As 4i 3.63 .
23 As 4i 27 As 4i 5.02 .
23 As 4i 28 As 4i 3.61 .
24 As 4i 25 As 4i 3.63 .
24 As 4i 26 As 4i 3.55 .
24 As 4i 27 As 4i 3.61 .
24 As 4i 28 As 4i 5.02 .
25 As 4i 26 As 4i 4.06 .
25 As 4i 27 As 4i 3.65 .
25 As 4i 28 As 4i 3.72 .
26 As 4i 27 As 4i 3.72 .
26 As 4i 28 As 4i 3.65 .
27 As 4i 28 As 4i 3.34 .
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) = (4, 14, 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-9305
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