Material:

CoAs3

ID:

MMD-1419

Explore database:

Compounds with the same formula: CoAs3 (1 entry found)
Compounds with the same elements: Co-As (9 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

cubic

Space group number

204

Hermann-Mauguin

Im-3

Hall

-I 2 2 3

Point group

m-3

Structure data:

Normalized formula

CoAs3

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

8.2805

b (Å)

8.2805

c (Å)

8.2805

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

567.758

Density (g/cm3)

6.638

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-292.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoAs3

1 entry found

Compounds with the same elements: Co-As

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8c 0.750000 0.250000 0.250000 -0.00 . .
2 Co 8c 0.750000 0.750000 0.750000 -0.00 . .
3 Co 8c 0.250000 0.750000 0.250000 -0.00 . .
4 Co 8c 0.750000 0.750000 0.250000 -0.00 . .
5 Co 8c 0.250000 0.750000 0.750000 -0.00 . .
6 Co 8c 0.250000 0.250000 0.250000 -0.00 . .
7 Co 8c 0.750000 0.250000 0.750000 -0.00 . .
8 Co 8c 0.250000 0.250000 0.750000 -0.00 . .
9 As 24g 0.000000 0.658739 0.152059 0.00 . .
10 As 24g 0.847941 0.000000 0.658739 0.00 . .
11 As 24g 0.847941 0.000000 0.341261 0.00 . .
12 As 24g 0.658739 0.847941 0.000000 0.00 . .
13 As 24g 0.500000 0.158739 0.347941 0.00 . .
14 As 24g 0.841261 0.652059 0.500000 0.00 . .
15 As 24g 0.652059 0.500000 0.841261 0.00 . .
16 As 24g 0.000000 0.341261 0.152059 0.00 . .
17 As 24g 0.500000 0.841261 0.347941 0.00 . .
18 As 24g 0.652059 0.500000 0.158739 0.00 . .
19 As 24g 0.158739 0.652059 0.500000 0.00 . .
20 As 24g 0.341261 0.847941 0.000000 0.00 . .
21 As 24g 0.500000 0.158739 0.652059 0.00 . .
22 As 24g 0.347941 0.500000 0.158739 0.00 . .
23 As 24g 0.347941 0.500000 0.841261 0.00 . .
24 As 24g 0.158739 0.347941 0.500000 0.00 . .
25 As 24g 0.000000 0.658739 0.847941 0.00 . .
26 As 24g 0.341261 0.152059 0.000000 0.00 . .
27 As 24g 0.152059 0.000000 0.341261 0.00 . .
28 As 24g 0.500000 0.841261 0.652059 0.00 . .
29 As 24g 0.000000 0.341261 0.847941 0.00 . .
30 As 24g 0.152059 0.000000 0.658739 0.00 . .
31 As 24g 0.658739 0.152059 0.000000 0.00 . .
32 As 24g 0.841261 0.347941 0.500000 0.00 . .
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 Co 8c 2 Co 8c 5.86 .
1 Co 8c 3 Co 8c 5.86 .
1 Co 8c 4 Co 8c 4.14 .
1 Co 8c 5 Co 8c 7.17 .
1 Co 8c 6 Co 8c 4.14 .
1 Co 8c 7 Co 8c 4.14 .
1 Co 8c 8 Co 8c 5.86 .
1 Co 8c 9 As 24g 4.05 .
1 Co 8c 10 As 24g 4.05 .
1 Co 8c 11 As 24g 2.35 .
1 Co 8c 12 As 24g 3.99 .
1 Co 8c 13 As 24g 2.35 .
1 Co 8c 14 As 24g 3.99 .
1 Co 8c 15 As 24g 4.05 .
1 Co 8c 16 As 24g 2.35 .
1 Co 8c 17 As 24g 4.05 .
1 Co 8c 18 As 24g 2.35 .
1 Co 8c 19 As 24g 5.18 .
1 Co 8c 20 As 24g 5.18 .
1 Co 8c 21 As 24g 3.99 .
1 Co 8c 22 As 24g 3.99 .
1 Co 8c 23 As 24g 5.18 .
1 Co 8c 24 As 24g 4.05 .
1 Co 8c 25 As 24g 5.18 .
1 Co 8c 26 As 24g 4.05 .
1 Co 8c 27 As 24g 3.99 .
1 Co 8c 28 As 24g 5.18 .
1 Co 8c 29 As 24g 3.99 .
1 Co 8c 30 As 24g 5.18 .
1 Co 8c 31 As 24g 2.35 .
1 Co 8c 32 As 24g 2.35 .
2 Co 8c 3 Co 8c 5.86 .
2 Co 8c 4 Co 8c 4.14 .
2 Co 8c 5 Co 8c 4.14 .
2 Co 8c 6 Co 8c 7.17 .
2 Co 8c 7 Co 8c 4.14 .
2 Co 8c 8 Co 8c 5.86 .
2 Co 8c 9 As 24g 3.99 .
2 Co 8c 10 As 24g 2.35 .
2 Co 8c 11 As 24g 4.05 .
2 Co 8c 12 As 24g 2.35 .
2 Co 8c 13 As 24g 5.18 .
2 Co 8c 14 As 24g 2.35 .
2 Co 8c 15 As 24g 2.35 .
2 Co 8c 16 As 24g 5.18 .
2 Co 8c 17 As 24g 3.99 .
2 Co 8c 18 As 24g 4.05 .
2 Co 8c 19 As 24g 4.05 .
2 Co 8c 20 As 24g 4.05 .
2 Co 8c 21 As 24g 4.05 .
2 Co 8c 22 As 24g 5.18 .
2 Co 8c 23 As 24g 3.99 .
2 Co 8c 24 As 24g 5.18 .
2 Co 8c 25 As 24g 2.35 .
2 Co 8c 26 As 24g 5.18 .
2 Co 8c 27 As 24g 5.18 .
2 Co 8c 28 As 24g 2.35 .
2 Co 8c 29 As 24g 4.05 .
2 Co 8c 30 As 24g 3.99 .
2 Co 8c 31 As 24g 3.99 .
2 Co 8c 32 As 24g 3.99 .
3 Co 8c 4 Co 8c 4.14 .
3 Co 8c 5 Co 8c 4.14 .
3 Co 8c 6 Co 8c 4.14 .
3 Co 8c 7 Co 8c 7.17 .
3 Co 8c 8 Co 8c 5.86 .
3 Co 8c 9 As 24g 2.35 .
3 Co 8c 10 As 24g 5.18 .
3 Co 8c 11 As 24g 3.99 .
3 Co 8c 12 As 24g 4.05 .
3 Co 8c 13 As 24g 4.05 .
3 Co 8c 14 As 24g 4.05 .
3 Co 8c 15 As 24g 5.18 .
3 Co 8c 16 As 24g 4.05 .
3 Co 8c 17 As 24g 2.35 .
3 Co 8c 18 As 24g 3.99 .
3 Co 8c 19 As 24g 2.35 .
3 Co 8c 20 As 24g 2.35 .
3 Co 8c 21 As 24g 5.18 .
3 Co 8c 22 As 24g 2.35 .
3 Co 8c 23 As 24g 4.05 .
3 Co 8c 24 As 24g 3.99 .
3 Co 8c 25 As 24g 3.99 .
3 Co 8c 26 As 24g 3.99 .
3 Co 8c 27 As 24g 2.35 .
3 Co 8c 28 As 24g 3.99 .
3 Co 8c 29 As 24g 5.18 .
3 Co 8c 30 As 24g 4.05 .
3 Co 8c 31 As 24g 5.18 .
3 Co 8c 32 As 24g 5.18 .
4 Co 8c 5 Co 8c 5.86 .
4 Co 8c 6 Co 8c 5.86 .
4 Co 8c 7 Co 8c 5.86 .
4 Co 8c 8 Co 8c 7.17 .
4 Co 8c 9 As 24g 2.35 .
4 Co 8c 10 As 24g 4.05 .
4 Co 8c 11 As 24g 2.35 .
4 Co 8c 12 As 24g 2.35 .
4 Co 8c 13 As 24g 4.05 .
4 Co 8c 14 As 24g 2.35 .
4 Co 8c 15 As 24g 4.05 .
4 Co 8c 16 As 24g 4.05 .
4 Co 8c 17 As 24g 2.35 .
4 Co 8c 18 As 24g 2.35 .
4 Co 8c 19 As 24g 4.05 .
4 Co 8c 20 As 24g 4.05 .
4 Co 8c 21 As 24g 5.18 .
4 Co 8c 22 As 24g 3.99 .
4 Co 8c 23 As 24g 5.18 .
4 Co 8c 24 As 24g 5.18 .
4 Co 8c 25 As 24g 3.99 .
4 Co 8c 26 As 24g 5.18 .
4 Co 8c 27 As 24g 3.99 .
4 Co 8c 28 As 24g 3.99 .
4 Co 8c 29 As 24g 5.18 .
4 Co 8c 30 As 24g 5.18 .
4 Co 8c 31 As 24g 3.99 .
4 Co 8c 32 As 24g 3.99 .
5 Co 8c 6 Co 8c 5.86 .
5 Co 8c 7 Co 8c 5.86 .
5 Co 8c 8 Co 8c 4.14 .
5 Co 8c 9 As 24g 3.99 .
5 Co 8c 10 As 24g 3.99 .
5 Co 8c 11 As 24g 5.18 .
5 Co 8c 12 As 24g 4.05 .
5 Co 8c 13 As 24g 5.18 .
5 Co 8c 14 As 24g 4.05 .
5 Co 8c 15 As 24g 3.99 .
5 Co 8c 16 As 24g 5.18 .
5 Co 8c 17 As 24g 3.99 .
5 Co 8c 18 As 24g 5.18 .
5 Co 8c 19 As 24g 2.35 .
5 Co 8c 20 As 24g 2.35 .
5 Co 8c 21 As 24g 4.05 .
5 Co 8c 22 As 24g 4.05 .
5 Co 8c 23 As 24g 2.35 .
5 Co 8c 24 As 24g 3.99 .
5 Co 8c 25 As 24g 2.35 .
5 Co 8c 26 As 24g 3.99 .
5 Co 8c 27 As 24g 4.05 .
5 Co 8c 28 As 24g 2.35 .
5 Co 8c 29 As 24g 4.05 .
5 Co 8c 30 As 24g 2.35 .
5 Co 8c 31 As 24g 5.18 .
5 Co 8c 32 As 24g 5.18 .
6 Co 8c 7 Co 8c 5.86 .
6 Co 8c 8 Co 8c 4.14 .
6 Co 8c 9 As 24g 4.05 .
6 Co 8c 10 As 24g 5.18 .
6 Co 8c 11 As 24g 3.99 .
6 Co 8c 12 As 24g 5.18 .
6 Co 8c 13 As 24g 2.35 .
6 Co 8c 14 As 24g 5.18 .
6 Co 8c 15 As 24g 5.18 .
6 Co 8c 16 As 24g 2.35 .
6 Co 8c 17 As 24g 4.05 .
6 Co 8c 18 As 24g 3.99 .
6 Co 8c 19 As 24g 3.99 .
6 Co 8c 20 As 24g 3.99 .
6 Co 8c 21 As 24g 3.99 .
6 Co 8c 22 As 24g 2.35 .
6 Co 8c 23 As 24g 4.05 .
6 Co 8c 24 As 24g 2.35 .
6 Co 8c 25 As 24g 5.18 .
6 Co 8c 26 As 24g 2.35 .
6 Co 8c 27 As 24g 2.35 .
6 Co 8c 28 As 24g 5.18 .
6 Co 8c 29 As 24g 3.99 .
6 Co 8c 30 As 24g 4.05 .
6 Co 8c 31 As 24g 4.05 .
6 Co 8c 32 As 24g 4.05 .
7 Co 8c 8 Co 8c 4.14 .
7 Co 8c 9 As 24g 5.18 .
7 Co 8c 10 As 24g 2.35 .
7 Co 8c 11 As 24g 4.05 .
7 Co 8c 12 As 24g 3.99 .
7 Co 8c 13 As 24g 3.99 .
7 Co 8c 14 As 24g 3.99 .
7 Co 8c 15 As 24g 2.35 .
7 Co 8c 16 As 24g 3.99 .
7 Co 8c 17 As 24g 5.18 .
7 Co 8c 18 As 24g 4.05 .
7 Co 8c 19 As 24g 5.18 .
7 Co 8c 20 As 24g 5.18 .
7 Co 8c 21 As 24g 2.35 .
7 Co 8c 22 As 24g 5.18 .
7 Co 8c 23 As 24g 3.99 .
7 Co 8c 24 As 24g 4.05 .
7 Co 8c 25 As 24g 4.05 .
7 Co 8c 26 As 24g 4.05 .
7 Co 8c 27 As 24g 5.18 .
7 Co 8c 28 As 24g 4.05 .
7 Co 8c 29 As 24g 2.35 .
7 Co 8c 30 As 24g 3.99 .
7 Co 8c 31 As 24g 2.35 .
7 Co 8c 32 As 24g 2.35 .
8 Co 8c 9 As 24g 5.18 .
8 Co 8c 10 As 24g 3.99 .
8 Co 8c 11 As 24g 5.18 .
8 Co 8c 12 As 24g 5.18 .
8 Co 8c 13 As 24g 3.99 .
8 Co 8c 14 As 24g 5.18 .
8 Co 8c 15 As 24g 3.99 .
8 Co 8c 16 As 24g 3.99 .
8 Co 8c 17 As 24g 5.18 .
8 Co 8c 18 As 24g 5.18 .
8 Co 8c 19 As 24g 3.99 .
8 Co 8c 20 As 24g 3.99 .
8 Co 8c 21 As 24g 2.35 .
8 Co 8c 22 As 24g 4.05 .
8 Co 8c 23 As 24g 2.35 .
8 Co 8c 24 As 24g 2.35 .
8 Co 8c 25 As 24g 4.05 .
8 Co 8c 26 As 24g 2.35 .
8 Co 8c 27 As 24g 4.05 .
8 Co 8c 28 As 24g 4.05 .
8 Co 8c 29 As 24g 2.35 .
8 Co 8c 30 As 24g 2.35 .
8 Co 8c 31 As 24g 4.05 .
8 Co 8c 32 As 24g 4.05 .
9 As 24g 10 As 24g 5.12 .
9 As 24g 11 As 24g 3.47 .
9 As 24g 12 As 24g 3.47 .
9 As 24g 13 As 24g 6.08 .
9 As 24g 14 As 24g 3.17 .
9 As 24g 15 As 24g 4.08 .
9 As 24g 16 As 24g 2.63 .
9 As 24g 17 As 24g 4.70 .
9 As 24g 18 As 24g 3.17 .
9 As 24g 19 As 24g 3.17 .
9 As 24g 20 As 24g 3.47 .
9 As 24g 21 As 24g 7.17 .
9 As 24g 22 As 24g 3.17 .
9 As 24g 23 As 24g 4.08 .
9 As 24g 24 As 24g 4.08 .
9 As 24g 25 As 24g 2.52 .
9 As 24g 26 As 24g 5.12 .
9 As 24g 27 As 24g 3.47 .
9 As 24g 28 As 24g 6.05 .
9 As 24g 29 As 24g 3.64 .
9 As 24g 30 As 24g 5.12 .
9 As 24g 31 As 24g 5.12 .
9 As 24g 32 As 24g 4.08 .
10 As 24g 11 As 24g 2.63 .
10 As 24g 12 As 24g 3.47 .
10 As 24g 13 As 24g 4.08 .
10 As 24g 14 As 24g 3.17 .
10 As 24g 15 As 24g 4.70 .
10 As 24g 16 As 24g 5.12 .
10 As 24g 17 As 24g 4.08 .
10 As 24g 18 As 24g 6.08 .
10 As 24g 19 As 24g 4.08 .
10 As 24g 20 As 24g 5.12 .
10 As 24g 21 As 24g 3.17 .
10 As 24g 22 As 24g 7.17 .
10 As 24g 23 As 24g 6.05 .
10 As 24g 24 As 24g 4.08 .
10 As 24g 25 As 24g 3.47 .
10 As 24g 26 As 24g 5.12 .
10 As 24g 27 As 24g 3.64 .
10 As 24g 28 As 24g 3.17 .
10 As 24g 29 As 24g 3.47 .
10 As 24g 30 As 24g 2.52 .
10 As 24g 31 As 24g 3.47 .
10 As 24g 32 As 24g 3.17 .
11 As 24g 12 As 24g 3.47 .
11 As 24g 13 As 24g 3.17 .
11 As 24g 14 As 24g 3.17 .
11 As 24g 15 As 24g 6.08 .
11 As 24g 16 As 24g 3.47 .
11 As 24g 17 As 24g 3.17 .
11 As 24g 18 As 24g 4.70 .
11 As 24g 19 As 24g 4.08 .
11 As 24g 20 As 24g 5.12 .
11 As 24g 21 As 24g 4.08 .
11 As 24g 22 As 24g 6.05 .
11 As 24g 23 As 24g 7.17 .
11 As 24g 24 As 24g 4.08 .
11 As 24g 25 As 24g 5.12 .
11 As 24g 26 As 24g 5.12 .
11 As 24g 27 As 24g 2.52 .
11 As 24g 28 As 24g 4.08 .
11 As 24g 29 As 24g 5.12 .
11 As 24g 30 As 24g 3.64 .
11 As 24g 31 As 24g 3.47 .
11 As 24g 32 As 24g 3.17 .
12 As 24g 13 As 24g 4.08 .
12 As 24g 14 As 24g 4.70 .
12 As 24g 15 As 24g 3.17 .
12 As 24g 16 As 24g 5.12 .
12 As 24g 17 As 24g 3.17 .
12 As 24g 18 As 24g 3.17 .
12 As 24g 19 As 24g 6.08 .
12 As 24g 20 As 24g 2.63 .
12 As 24g 21 As 24g 4.08 .
12 As 24g 22 As 24g 4.08 .
12 As 24g 23 As 24g 4.08 .
12 As 24g 24 As 24g 7.17 .
12 As 24g 25 As 24g 3.47 .
12 As 24g 26 As 24g 3.64 .
12 As 24g 27 As 24g 5.12 .
12 As 24g 28 As 24g 3.17 .
12 As 24g 29 As 24g 5.12 .
12 As 24g 30 As 24g 5.12 .
12 As 24g 31 As 24g 2.52 .
12 As 24g 32 As 24g 6.05 .
13 As 24g 14 As 24g 5.12 .
13 As 24g 15 As 24g 5.12 .
13 As 24g 16 As 24g 4.70 .
13 As 24g 17 As 24g 2.63 .
13 As 24g 18 As 24g 3.47 .
13 As 24g 19 As 24g 5.12 .
13 As 24g 20 As 24g 4.08 .
13 As 24g 21 As 24g 2.52 .
13 As 24g 22 As 24g 3.47 .
13 As 24g 23 As 24g 5.12 .
13 As 24g 24 As 24g 3.47 .
13 As 24g 25 As 24g 7.17 .
13 As 24g 26 As 24g 3.17 .
13 As 24g 27 As 24g 3.17 .
13 As 24g 28 As 24g 3.64 .
13 As 24g 29 As 24g 6.05 .
13 As 24g 30 As 24g 4.08 .
13 As 24g 31 As 24g 3.17 .
13 As 24g 32 As 24g 3.47 .
14 As 24g 15 As 24g 3.47 .
14 As 24g 16 As 24g 4.08 .
14 As 24g 17 As 24g 3.47 .
14 As 24g 18 As 24g 3.47 .
14 As 24g 19 As 24g 2.63 .
14 As 24g 20 As 24g 6.08 .
14 As 24g 21 As 24g 5.12 .
14 As 24g 22 As 24g 5.12 .
14 As 24g 23 As 24g 5.12 .
14 As 24g 24 As 24g 3.64 .
14 As 24g 25 As 24g 3.17 .
14 As 24g 26 As 24g 7.17 .
14 As 24g 27 As 24g 4.08 .
14 As 24g 28 As 24g 3.47 .
14 As 24g 29 As 24g 4.08 .
14 As 24g 30 As 24g 4.08 .
14 As 24g 31 As 24g 6.05 .
14 As 24g 32 As 24g 2.52 .
15 As 24g 16 As 24g 4.08 .
15 As 24g 17 As 24g 5.12 .
15 As 24g 18 As 24g 2.63 .
15 As 24g 19 As 24g 5.12 .
15 As 24g 20 As 24g 4.08 .
15 As 24g 21 As 24g 3.47 .
15 As 24g 22 As 24g 3.64 .
15 As 24g 23 As 24g 2.52 .
15 As 24g 24 As 24g 5.12 .
15 As 24g 25 As 24g 3.17 .
15 As 24g 26 As 24g 4.08 .
15 As 24g 27 As 24g 7.17 .
15 As 24g 28 As 24g 3.47 .
15 As 24g 29 As 24g 3.17 .
15 As 24g 30 As 24g 6.05 .
15 As 24g 31 As 24g 3.17 .
15 As 24g 32 As 24g 3.47 .
16 As 24g 17 As 24g 6.08 .
16 As 24g 18 As 24g 3.17 .
16 As 24g 19 As 24g 4.08 .
16 As 24g 20 As 24g 5.12 .
16 As 24g 21 As 24g 6.05 .
16 As 24g 22 As 24g 3.17 .
16 As 24g 23 As 24g 4.08 .
16 As 24g 24 As 24g 3.17 .
16 As 24g 25 As 24g 3.64 .
16 As 24g 26 As 24g 3.47 .
16 As 24g 27 As 24g 3.47 .
16 As 24g 28 As 24g 7.17 .
16 As 24g 29 As 24g 2.52 .
16 As 24g 30 As 24g 5.12 .
16 As 24g 31 As 24g 3.47 .
16 As 24g 32 As 24g 3.17 .
17 As 24g 18 As 24g 3.47 .
17 As 24g 19 As 24g 3.47 .
17 As 24g 20 As 24g 3.17 .
17 As 24g 21 As 24g 3.64 .
17 As 24g 22 As 24g 3.47 .
17 As 24g 23 As 24g 5.12 .
17 As 24g 24 As 24g 5.12 .
17 As 24g 25 As 24g 6.05 .
17 As 24g 26 As 24g 4.08 .
17 As 24g 27 As 24g 3.17 .
17 As 24g 28 As 24g 2.52 .
17 As 24g 29 As 24g 7.17 .
17 As 24g 30 As 24g 4.08 .
17 As 24g 31 As 24g 4.08 .
17 As 24g 32 As 24g 5.12 .
18 As 24g 19 As 24g 5.12 .
18 As 24g 20 As 24g 4.08 .
18 As 24g 21 As 24g 5.12 .
18 As 24g 22 As 24g 2.52 .
18 As 24g 23 As 24g 3.64 .
18 As 24g 24 As 24g 5.12 .
18 As 24g 25 As 24g 4.08 .
18 As 24g 26 As 24g 4.08 .
18 As 24g 27 As 24g 6.05 .
18 As 24g 28 As 24g 5.12 .
18 As 24g 29 As 24g 4.08 .
18 As 24g 30 As 24g 7.17 .
18 As 24g 31 As 24g 3.17 .
18 As 24g 32 As 24g 3.47 .
19 As 24g 20 As 24g 4.70 .
19 As 24g 21 As 24g 5.12 .
19 As 24g 22 As 24g 3.47 .
19 As 24g 23 As 24g 3.47 .
19 As 24g 24 As 24g 2.52 .
19 As 24g 25 As 24g 3.17 .
19 As 24g 26 As 24g 6.05 .
19 As 24g 27 As 24g 3.17 .
19 As 24g 28 As 24g 3.47 .
19 As 24g 29 As 24g 4.08 .
19 As 24g 30 As 24g 3.17 .
19 As 24g 31 As 24g 7.17 .
19 As 24g 32 As 24g 3.64 .
20 As 24g 21 As 24g 4.08 .
20 As 24g 22 As 24g 3.17 .
20 As 24g 23 As 24g 3.17 .
20 As 24g 24 As 24g 6.05 .
20 As 24g 25 As 24g 3.47 .
20 As 24g 26 As 24g 2.52 .
20 As 24g 27 As 24g 3.47 .
20 As 24g 28 As 24g 3.17 .
20 As 24g 29 As 24g 5.12 .
20 As 24g 30 As 24g 3.47 .
20 As 24g 31 As 24g 3.64 .
20 As 24g 32 As 24g 7.17 .
21 As 24g 22 As 24g 5.12 .
21 As 24g 23 As 24g 3.47 .
21 As 24g 24 As 24g 3.47 .
21 As 24g 25 As 24g 6.08 .
21 As 24g 26 As 24g 3.17 .
21 As 24g 27 As 24g 4.08 .
21 As 24g 28 As 24g 2.63 .
21 As 24g 29 As 24g 4.70 .
21 As 24g 30 As 24g 3.17 .
21 As 24g 31 As 24g 3.17 .
21 As 24g 32 As 24g 3.47 .
22 As 24g 23 As 24g 2.63 .
22 As 24g 24 As 24g 3.47 .
22 As 24g 25 As 24g 4.08 .
22 As 24g 26 As 24g 3.17 .
22 As 24g 27 As 24g 4.70 .
22 As 24g 28 As 24g 5.12 .
22 As 24g 29 As 24g 4.08 .
22 As 24g 30 As 24g 6.08 .
22 As 24g 31 As 24g 4.08 .
22 As 24g 32 As 24g 5.12 .
23 As 24g 24 As 24g 3.47 .
23 As 24g 25 As 24g 3.17 .
23 As 24g 26 As 24g 3.17 .
23 As 24g 27 As 24g 6.08 .
23 As 24g 28 As 24g 3.47 .
23 As 24g 29 As 24g 3.17 .
23 As 24g 30 As 24g 4.70 .
23 As 24g 31 As 24g 4.08 .
23 As 24g 32 As 24g 5.12 .
24 As 24g 25 As 24g 4.08 .
24 As 24g 26 As 24g 4.70 .
24 As 24g 27 As 24g 3.17 .
24 As 24g 28 As 24g 5.12 .
24 As 24g 29 As 24g 3.17 .
24 As 24g 30 As 24g 3.17 .
24 As 24g 31 As 24g 6.08 .
24 As 24g 32 As 24g 2.63 .
25 As 24g 26 As 24g 5.12 .
25 As 24g 27 As 24g 5.12 .
25 As 24g 28 As 24g 4.70 .
25 As 24g 29 As 24g 2.63 .
25 As 24g 30 As 24g 3.47 .
25 As 24g 31 As 24g 5.12 .
25 As 24g 32 As 24g 4.08 .
26 As 24g 27 As 24g 3.47 .
26 As 24g 28 As 24g 4.08 .
26 As 24g 29 As 24g 3.47 .
26 As 24g 30 As 24g 3.47 .
26 As 24g 31 As 24g 2.63 .
26 As 24g 32 As 24g 6.08 .
27 As 24g 28 As 24g 4.08 .
27 As 24g 29 As 24g 5.12 .
27 As 24g 30 As 24g 2.63 .
27 As 24g 31 As 24g 5.12 .
27 As 24g 32 As 24g 4.08 .
28 As 24g 29 As 24g 6.08 .
28 As 24g 30 As 24g 3.17 .
28 As 24g 31 As 24g 4.08 .
28 As 24g 32 As 24g 5.12 .
29 As 24g 30 As 24g 3.47 .
29 As 24g 31 As 24g 3.47 .
29 As 24g 32 As 24g 3.17 .
30 As 24g 31 As 24g 5.12 .
30 As 24g 32 As 24g 4.08 .
31 As 24g 32 As 24g 4.70 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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-452
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