Material:

Co2As

ID:

MMD-1379

Explore database:

Compounds with the same formula: Co2As (3 entries 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

hexagonal

Space group number

189

Hermann-Mauguin

P-62m

Hall

P -6 -2

Point group

-6m2

Structure data:

Normalized formula

Co2As

The number of formula units per unit cell

12

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

11.8979

b (Å)

11.8979

c (Å)

3.5819

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

439.127

Density (g/cm3)

8.748

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-93.6 meV/atom

Formation energy above hull

81.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2As

3 entries found

Compounds with the same elements: Co-As

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.41 μB/cell

Averaged magnetic moment

0.29 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 3f 0.312383 0.000000 0.000000 -0.38 . .
2 Co 3f 0.687617 0.687617 0.000000 -0.38 . .
3 Co 3f 0.000000 0.312383 0.000000 -0.38 . .
4 Co 3f 0.796845 0.000000 0.000000 1.21 . .
5 Co 3f 0.203155 0.203155 0.000000 1.21 . .
6 Co 3f 0.000000 0.796845 0.000000 1.21 . .
7 Co 6k 0.172459 0.543722 0.500000 0.74 . .
8 Co 6k 0.371263 0.827541 0.500000 0.74 . .
9 Co 6k 0.456278 0.628737 0.500000 0.74 . .
10 Co 6k 0.628737 0.456278 0.500000 0.74 . .
11 Co 6k 0.827541 0.371263 0.500000 0.74 . .
12 Co 6k 0.543722 0.172459 0.500000 0.74 . .
13 Co 3g 0.127865 0.000000 0.500000 0.24 . .
14 Co 3g 0.872135 0.872135 0.500000 0.24 . .
15 Co 3g 0.000000 0.127865 0.500000 0.24 . .
16 Co 3g 0.628050 0.000000 0.500000 0.61 . .
17 Co 3g 0.371950 0.371950 0.500000 0.61 . .
18 Co 3g 0.000000 0.628050 0.500000 0.61 . .
19 Co 6j 0.175276 0.718679 0.000000 0.24 . .
20 Co 6j 0.543402 0.824724 0.000000 0.24 . .
21 Co 6j 0.281321 0.456598 0.000000 0.24 . .
22 Co 6j 0.456598 0.281321 0.000000 0.24 . .
23 Co 6j 0.824724 0.543402 0.000000 0.24 . .
24 Co 6j 0.718679 0.175276 0.000000 0.24 . .
25 As 1a 0.000000 0.000000 0.000000 -0.01 . .
26 As 3f 0.502780 0.000000 0.000000 -0.01 . .
27 As 3f 0.497220 0.497220 0.000000 -0.01 . .
28 As 3f 0.000000 0.502780 0.000000 -0.01 . .
29 As 6k 0.336286 0.158454 0.500000 -0.01 . .
30 As 6k 0.822168 0.663714 0.500000 -0.01 . .
31 As 6k 0.841546 0.177832 0.500000 -0.01 . .
32 As 6k 0.177832 0.841546 0.500000 -0.01 . .
33 As 6k 0.663714 0.822168 0.500000 -0.01 . .
34 As 6k 0.158454 0.336286 0.500000 -0.01 . .
35 As 2c 0.333333 0.666667 0.000000 -0.01 . .
36 As 2c 0.666667 0.333333 0.000000 -0.01 . .
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 3f 2 Co 3f 6.44 .
1 Co 3f 3 Co 3f 6.44 .
1 Co 3f 4 Co 3f 5.76 .
1 Co 3f 5 Co 3f 3.27 .
1 Co 3f 6 Co 3f 3.27 .
1 Co 3f 7 Co 6k 5.14 .
1 Co 3f 8 Co 6k 3.06 .
1 Co 3f 9 Co 6k 5.76 .
1 Co 3f 10 Co 6k 5.14 .
1 Co 3f 11 Co 6k 5.76 .
1 Co 3f 12 Co 6k 3.06 .
1 Co 3f 13 Co 3g 2.83 .
1 Co 3f 14 Co 3g 5.00 .
1 Co 3f 15 Co 3g 5.00 .
1 Co 3f 16 Co 3g 4.16 .
1 Co 3f 17 Co 3g 4.49 .
1 Co 3f 18 Co 3g 4.49 .
1 Co 3f 19 Co 6j 2.90 .
1 Co 3f 20 Co 6j 4.20 .
1 Co 3f 21 Co 6j 5.63 .
1 Co 3f 22 Co 6j 2.90 .
1 Co 3f 23 Co 6j 5.63 .
1 Co 3f 24 Co 6j 4.20 .
1 Co 3f 25 As 1a 3.72 .
1 Co 3f 26 As 3f 2.27 .
1 Co 3f 27 As 3f 5.18 .
1 Co 3f 28 As 3f 5.18 .
1 Co 3f 29 As 6k 2.51 .
1 Co 3f 30 As 6k 5.47 .
1 Co 3f 31 As 6k 5.83 .
1 Co 3f 32 As 6k 2.51 .
1 Co 3f 33 As 6k 5.83 .
1 Co 3f 34 As 6k 5.47 .
1 Co 3f 35 As 2c 4.10 .
1 Co 3f 36 As 2c 4.10 .
2 Co 3f 3 Co 3f 6.44 .
2 Co 3f 4 Co 3f 3.27 .
2 Co 3f 5 Co 3f 5.76 .
2 Co 3f 6 Co 3f 3.27 .
2 Co 3f 7 Co 6k 5.76 .
2 Co 3f 8 Co 6k 5.14 .
2 Co 3f 9 Co 6k 3.06 .
2 Co 3f 10 Co 6k 3.06 .
2 Co 3f 11 Co 6k 5.14 .
2 Co 3f 12 Co 6k 5.76 .
2 Co 3f 13 Co 3g 5.00 .
2 Co 3f 14 Co 3g 2.83 .
2 Co 3f 15 Co 3g 5.00 .
2 Co 3f 16 Co 3g 4.49 .
2 Co 3f 17 Co 3g 4.16 .
2 Co 3f 18 Co 3g 4.49 .
2 Co 3f 19 Co 6j 5.63 .
2 Co 3f 20 Co 6j 2.90 .
2 Co 3f 21 Co 6j 4.20 .
2 Co 3f 22 Co 6j 4.20 .
2 Co 3f 23 Co 6j 2.90 .
2 Co 3f 24 Co 6j 5.63 .
2 Co 3f 25 As 1a 3.72 .
2 Co 3f 26 As 3f 5.18 .
2 Co 3f 27 As 3f 2.27 .
2 Co 3f 28 As 3f 5.18 .
2 Co 3f 29 As 6k 5.83 .
2 Co 3f 30 As 6k 2.51 .
2 Co 3f 31 As 6k 5.47 .
2 Co 3f 32 As 6k 5.47 .
2 Co 3f 33 As 6k 2.51 .
2 Co 3f 34 As 6k 5.83 .
2 Co 3f 35 As 2c 4.10 .
2 Co 3f 36 As 2c 4.10 .
3 Co 3f 4 Co 3f 3.27 .
3 Co 3f 5 Co 3f 3.27 .
3 Co 3f 6 Co 3f 5.76 .
3 Co 3f 7 Co 6k 3.06 .
3 Co 3f 8 Co 6k 5.76 .
3 Co 3f 9 Co 6k 5.14 .
3 Co 3f 10 Co 6k 5.76 .
3 Co 3f 11 Co 6k 3.06 .
3 Co 3f 12 Co 6k 5.14 .
3 Co 3f 13 Co 3g 5.00 .
3 Co 3f 14 Co 3g 5.00 .
3 Co 3f 15 Co 3g 2.83 .
3 Co 3f 16 Co 3g 4.49 .
3 Co 3f 17 Co 3g 4.49 .
3 Co 3f 18 Co 3g 4.16 .
3 Co 3f 19 Co 6j 4.20 .
3 Co 3f 20 Co 6j 5.63 .
3 Co 3f 21 Co 6j 2.90 .
3 Co 3f 22 Co 6j 5.63 .
3 Co 3f 23 Co 6j 4.20 .
3 Co 3f 24 Co 6j 2.90 .
3 Co 3f 25 As 1a 3.72 .
3 Co 3f 26 As 3f 5.18 .
3 Co 3f 27 As 3f 5.18 .
3 Co 3f 28 As 3f 2.27 .
3 Co 3f 29 As 6k 5.47 .
3 Co 3f 30 As 6k 5.83 .
3 Co 3f 31 As 6k 2.51 .
3 Co 3f 32 As 6k 5.83 .
3 Co 3f 33 As 6k 5.47 .
3 Co 3f 34 As 6k 2.51 .
3 Co 3f 35 As 2c 4.10 .
3 Co 3f 36 As 2c 4.10 .
4 Co 3f 5 Co 3f 4.19 .
4 Co 3f 6 Co 3f 4.19 .
4 Co 3f 7 Co 6k 6.01 .
4 Co 3f 8 Co 6k 4.76 .
4 Co 3f 9 Co 6k 4.61 .
4 Co 3f 10 Co 6k 6.01 .
4 Co 3f 11 Co 6k 4.61 .
4 Co 3f 12 Co 6k 4.76 .
4 Co 3f 13 Co 3g 4.33 .
4 Co 3f 14 Co 3g 2.77 .
4 Co 3f 15 Co 3g 2.77 .
4 Co 3f 16 Co 3g 2.69 .
4 Co 3f 17 Co 3g 6.27 .
4 Co 3f 18 Co 3g 6.27 .
4 Co 3f 19 Co 6j 6.41 .
4 Co 3f 20 Co 6j 2.67 .
4 Co 3f 21 Co 6j 5.61 .
4 Co 3f 22 Co 6j 6.41 .
4 Co 3f 23 Co 6j 5.61 .
4 Co 3f 24 Co 6j 2.67 .
4 Co 3f 25 As 1a 2.42 .
4 Co 3f 26 As 3f 3.50 .
4 Co 3f 27 As 3f 5.21 .
4 Co 3f 28 As 3f 5.21 .
4 Co 3f 29 As 6k 5.99 .
4 Co 3f 30 As 6k 4.53 .
4 Co 3f 31 As 6k 2.62 .
4 Co 3f 32 As 6k 5.99 .
4 Co 3f 33 As 6k 2.62 .
4 Co 3f 34 As 6k 4.53 .
4 Co 3f 35 As 2c 4.93 .
4 Co 3f 36 As 2c 4.93 .
5 Co 3f 6 Co 3f 4.19 .
5 Co 3f 7 Co 6k 4.61 .
5 Co 3f 8 Co 6k 6.01 .
5 Co 3f 9 Co 6k 4.76 .
5 Co 3f 10 Co 6k 4.76 .
5 Co 3f 11 Co 6k 6.01 .
5 Co 3f 12 Co 6k 4.61 .
5 Co 3f 13 Co 3g 2.77 .
5 Co 3f 14 Co 3g 4.33 .
5 Co 3f 15 Co 3g 2.77 .
5 Co 3f 16 Co 3g 6.27 .
5 Co 3f 17 Co 3g 2.69 .
5 Co 3f 18 Co 3g 6.27 .
5 Co 3f 19 Co 6j 5.61 .
5 Co 3f 20 Co 6j 6.41 .
5 Co 3f 21 Co 6j 2.67 .
5 Co 3f 22 Co 6j 2.67 .
5 Co 3f 23 Co 6j 6.41 .
5 Co 3f 24 Co 6j 5.61 .
5 Co 3f 25 As 1a 2.42 .
5 Co 3f 26 As 3f 5.21 .
5 Co 3f 27 As 3f 3.50 .
5 Co 3f 28 As 3f 5.21 .
5 Co 3f 29 As 6k 2.62 .
5 Co 3f 30 As 6k 5.99 .
5 Co 3f 31 As 6k 4.53 .
5 Co 3f 32 As 6k 4.53 .
5 Co 3f 33 As 6k 5.99 .
5 Co 3f 34 As 6k 2.62 .
5 Co 3f 35 As 2c 4.93 .
5 Co 3f 36 As 2c 4.93 .
6 Co 3f 7 Co 6k 4.76 .
6 Co 3f 8 Co 6k 4.61 .
6 Co 3f 9 Co 6k 6.01 .
6 Co 3f 10 Co 6k 4.61 .
6 Co 3f 11 Co 6k 4.76 .
6 Co 3f 12 Co 6k 6.01 .
6 Co 3f 13 Co 3g 2.77 .
6 Co 3f 14 Co 3g 2.77 .
6 Co 3f 15 Co 3g 4.33 .
6 Co 3f 16 Co 3g 6.27 .
6 Co 3f 17 Co 3g 6.27 .
6 Co 3f 18 Co 3g 2.69 .
6 Co 3f 19 Co 6j 2.67 .
6 Co 3f 20 Co 6j 5.61 .
6 Co 3f 21 Co 6j 6.41 .
6 Co 3f 22 Co 6j 5.61 .
6 Co 3f 23 Co 6j 2.67 .
6 Co 3f 24 Co 6j 6.41 .
6 Co 3f 25 As 1a 2.42 .
6 Co 3f 26 As 3f 5.21 .
6 Co 3f 27 As 3f 5.21 .
6 Co 3f 28 As 3f 3.50 .
6 Co 3f 29 As 6k 4.53 .
6 Co 3f 30 As 6k 2.62 .
6 Co 3f 31 As 6k 5.99 .
6 Co 3f 32 As 6k 2.62 .
6 Co 3f 33 As 6k 4.53 .
6 Co 3f 34 As 6k 5.99 .
6 Co 3f 35 As 2c 4.93 .
6 Co 3f 36 As 2c 4.93 .
7 Co 6k 8 Co 6k 3.00 .
7 Co 6k 9 Co 6k 3.00 .
7 Co 6k 10 Co 6k 6.02 .
7 Co 6k 11 Co 6k 3.55 .
7 Co 6k 12 Co 6k 6.51 .
7 Co 6k 13 Co 3g 5.71 .
7 Co 6k 14 Co 3g 6.48 .
7 Co 6k 15 Co 3g 4.31 .
7 Co 6k 16 Co 3g 5.42 .
7 Co 6k 17 Co 3g 3.83 .
7 Co 6k 18 Co 3g 2.70 .
7 Co 6k 19 Co 6j 2.73 .
7 Co 6k 20 Co 6j 4.37 .
7 Co 6k 21 Co 6j 2.70 .
7 Co 6k 22 Co 6j 5.91 .
7 Co 6k 23 Co 6j 4.51 .
7 Co 6k 24 Co 6j 5.28 .
7 Co 6k 25 As 1a 6.00 .
7 Co 6k 26 As 3f 5.18 .
7 Co 6k 27 As 3f 4.54 .
7 Co 6k 28 As 3f 2.58 .
7 Co 6k 29 As 6k 5.81 .
7 Co 6k 30 As 6k 5.04 .
7 Co 6k 31 As 6k 4.16 .
7 Co 6k 32 As 6k 3.51 .
7 Co 6k 33 As 6k 5.08 .
7 Co 6k 34 As 6k 2.39 .
7 Co 6k 35 As 2c 2.49 .
7 Co 6k 36 As 2c 5.53 .
8 Co 6k 9 Co 6k 3.00 .
8 Co 6k 10 Co 6k 6.51 .
8 Co 6k 11 Co 6k 6.02 .
8 Co 6k 12 Co 6k 3.55 .
8 Co 6k 13 Co 3g 4.31 .
8 Co 6k 14 Co 3g 5.71 .
8 Co 6k 15 Co 3g 6.48 .
8 Co 6k 16 Co 3g 2.70 .
8 Co 6k 17 Co 3g 5.42 .
8 Co 6k 18 Co 3g 3.83 .
8 Co 6k 19 Co 6j 2.70 .
8 Co 6k 20 Co 6j 2.73 .
8 Co 6k 21 Co 6j 4.37 .
8 Co 6k 22 Co 6j 5.28 .
8 Co 6k 23 Co 6j 5.91 .
8 Co 6k 24 Co 6j 4.51 .
8 Co 6k 25 As 1a 6.00 .
8 Co 6k 26 As 3f 2.58 .
8 Co 6k 27 As 3f 5.18 .
8 Co 6k 28 As 3f 4.54 .
8 Co 6k 29 As 6k 4.16 .
8 Co 6k 30 As 6k 5.81 .
8 Co 6k 31 As 6k 5.04 .
8 Co 6k 32 As 6k 2.39 .
8 Co 6k 33 As 6k 3.51 .
8 Co 6k 34 As 6k 5.08 .
8 Co 6k 35 As 2c 2.49 .
8 Co 6k 36 As 2c 5.53 .
9 Co 6k 10 Co 6k 3.55 .
9 Co 6k 11 Co 6k 6.51 .
9 Co 6k 12 Co 6k 6.02 .
9 Co 6k 13 Co 3g 6.48 .
9 Co 6k 14 Co 3g 4.31 .
9 Co 6k 15 Co 3g 5.71 .
9 Co 6k 16 Co 3g 3.83 .
9 Co 6k 17 Co 3g 2.70 .
9 Co 6k 18 Co 3g 5.42 .
9 Co 6k 19 Co 6j 4.37 .
9 Co 6k 20 Co 6j 2.70 .
9 Co 6k 21 Co 6j 2.73 .
9 Co 6k 22 Co 6j 4.51 .
9 Co 6k 23 Co 6j 5.28 .
9 Co 6k 24 Co 6j 5.91 .
9 Co 6k 25 As 1a 6.00 .
9 Co 6k 26 As 3f 4.54 .
9 Co 6k 27 As 3f 2.58 .
9 Co 6k 28 As 3f 5.18 .
9 Co 6k 29 As 6k 5.04 .
9 Co 6k 30 As 6k 4.16 .
9 Co 6k 31 As 6k 5.81 .
9 Co 6k 32 As 6k 5.08 .
9 Co 6k 33 As 6k 2.39 .
9 Co 6k 34 As 6k 3.51 .
9 Co 6k 35 As 2c 2.49 .
9 Co 6k 36 As 2c 5.53 .
10 Co 6k 11 Co 6k 3.00 .
10 Co 6k 12 Co 6k 3.00 .
10 Co 6k 13 Co 3g 5.71 .
10 Co 6k 14 Co 3g 4.31 .
10 Co 6k 15 Co 3g 6.48 .
10 Co 6k 16 Co 3g 5.42 .
10 Co 6k 17 Co 3g 2.70 .
10 Co 6k 18 Co 3g 3.83 .
10 Co 6k 19 Co 6j 5.91 .
10 Co 6k 20 Co 6j 5.28 .
10 Co 6k 21 Co 6j 4.51 .
10 Co 6k 22 Co 6j 2.73 .
10 Co 6k 23 Co 6j 2.70 .
10 Co 6k 24 Co 6j 4.37 .
10 Co 6k 25 As 1a 6.00 .
10 Co 6k 26 As 3f 5.18 .
10 Co 6k 27 As 3f 2.58 .
10 Co 6k 28 As 3f 4.54 .
10 Co 6k 29 As 6k 3.51 .
10 Co 6k 30 As 6k 2.39 .
10 Co 6k 31 As 6k 5.08 .
10 Co 6k 32 As 6k 5.81 .
10 Co 6k 33 As 6k 4.16 .
10 Co 6k 34 As 6k 5.04 .
10 Co 6k 35 As 2c 5.53 .
10 Co 6k 36 As 2c 2.49 .
11 Co 6k 12 Co 6k 3.00 .
11 Co 6k 13 Co 3g 6.48 .
11 Co 6k 14 Co 3g 5.71 .
11 Co 6k 15 Co 3g 4.31 .
11 Co 6k 16 Co 3g 3.83 .
11 Co 6k 17 Co 3g 5.42 .
11 Co 6k 18 Co 3g 2.70 .
11 Co 6k 19 Co 6j 4.51 .
11 Co 6k 20 Co 6j 5.91 .
11 Co 6k 21 Co 6j 5.28 .
11 Co 6k 22 Co 6j 4.37 .
11 Co 6k 23 Co 6j 2.73 .
11 Co 6k 24 Co 6j 2.70 .
11 Co 6k 25 As 1a 6.00 .
11 Co 6k 26 As 3f 4.54 .
11 Co 6k 27 As 3f 5.18 .
11 Co 6k 28 As 3f 2.58 .
11 Co 6k 29 As 6k 5.08 .
11 Co 6k 30 As 6k 3.51 .
11 Co 6k 31 As 6k 2.39 .
11 Co 6k 32 As 6k 5.04 .
11 Co 6k 33 As 6k 5.81 .
11 Co 6k 34 As 6k 4.16 .
11 Co 6k 35 As 2c 5.53 .
11 Co 6k 36 As 2c 2.49 .
12 Co 6k 13 Co 3g 4.31 .
12 Co 6k 14 Co 3g 6.48 .
12 Co 6k 15 Co 3g 5.71 .
12 Co 6k 16 Co 3g 2.70 .
12 Co 6k 17 Co 3g 3.83 .
12 Co 6k 18 Co 3g 5.42 .
12 Co 6k 19 Co 6j 5.28 .
12 Co 6k 20 Co 6j 4.51 .
12 Co 6k 21 Co 6j 5.91 .
12 Co 6k 22 Co 6j 2.70 .
12 Co 6k 23 Co 6j 4.37 .
12 Co 6k 24 Co 6j 2.73 .
12 Co 6k 25 As 1a 6.00 .
12 Co 6k 26 As 3f 2.58 .
12 Co 6k 27 As 3f 4.54 .
12 Co 6k 28 As 3f 5.18 .
12 Co 6k 29 As 6k 2.39 .
12 Co 6k 30 As 6k 5.08 .
12 Co 6k 31 As 6k 3.51 .
12 Co 6k 32 As 6k 4.16 .
12 Co 6k 33 As 6k 5.04 .
12 Co 6k 34 As 6k 5.81 .
12 Co 6k 35 As 2c 5.53 .
12 Co 6k 36 As 2c 2.49 .
13 Co 3g 14 Co 3g 2.64 .
13 Co 3g 15 Co 3g 2.64 .
13 Co 3g 16 Co 3g 5.95 .
13 Co 3g 17 Co 3g 3.89 .
13 Co 3g 18 Co 3g 3.89 .
13 Co 3g 19 Co 6j 4.08 .
13 Co 3g 20 Co 6j 6.44 .
13 Co 3g 21 Co 6j 5.11 .
13 Co 3g 22 Co 6j 4.08 .
13 Co 3g 23 Co 6j 5.11 .
13 Co 3g 24 Co 6j 6.44 .
13 Co 3g 25 As 1a 2.35 .
13 Co 3g 26 As 3f 4.81 .
13 Co 3g 27 As 3f 5.61 .
13 Co 3g 28 As 3f 5.61 .
13 Co 3g 29 As 6k 2.24 .
13 Co 3g 30 As 6k 3.83 .
13 Co 3g 31 As 6k 4.83 .
13 Co 3g 32 As 6k 2.24 .
13 Co 3g 33 As 6k 4.83 .
13 Co 3g 34 As 6k 3.83 .
13 Co 3g 35 As 2c 5.88 .
13 Co 3g 36 As 2c 5.88 .
14 Co 3g 15 Co 3g 2.64 .
14 Co 3g 16 Co 3g 3.89 .
14 Co 3g 17 Co 3g 5.95 .
14 Co 3g 18 Co 3g 3.89 .
14 Co 3g 19 Co 6j 5.11 .
14 Co 3g 20 Co 6j 4.08 .
14 Co 3g 21 Co 6j 6.44 .
14 Co 3g 22 Co 6j 6.44 .
14 Co 3g 23 Co 6j 4.08 .
14 Co 3g 24 Co 6j 5.11 .
14 Co 3g 25 As 1a 2.35 .
14 Co 3g 26 As 3f 5.61 .
14 Co 3g 27 As 3f 4.81 .
14 Co 3g 28 As 3f 5.61 .
14 Co 3g 29 As 6k 4.83 .
14 Co 3g 30 As 6k 2.24 .
14 Co 3g 31 As 6k 3.83 .
14 Co 3g 32 As 6k 3.83 .
14 Co 3g 33 As 6k 2.24 .
14 Co 3g 34 As 6k 4.83 .
14 Co 3g 35 As 2c 5.88 .
14 Co 3g 36 As 2c 5.88 .
15 Co 3g 16 Co 3g 3.89 .
15 Co 3g 17 Co 3g 3.89 .
15 Co 3g 18 Co 3g 5.95 .
15 Co 3g 19 Co 6j 6.44 .
15 Co 3g 20 Co 6j 5.11 .
15 Co 3g 21 Co 6j 4.08 .
15 Co 3g 22 Co 6j 5.11 .
15 Co 3g 23 Co 6j 6.44 .
15 Co 3g 24 Co 6j 4.08 .
15 Co 3g 25 As 1a 2.35 .
15 Co 3g 26 As 3f 5.61 .
15 Co 3g 27 As 3f 5.61 .
15 Co 3g 28 As 3f 4.81 .
15 Co 3g 29 As 6k 3.83 .
15 Co 3g 30 As 6k 4.83 .
15 Co 3g 31 As 6k 2.24 .
15 Co 3g 32 As 6k 4.83 .
15 Co 3g 33 As 6k 3.83 .
15 Co 3g 34 As 6k 2.24 .
15 Co 3g 35 As 2c 5.88 .
15 Co 3g 36 As 2c 5.88 .
16 Co 3g 17 Co 3g 6.51 .
16 Co 3g 18 Co 3g 6.51 .
16 Co 3g 19 Co 6j 5.04 .
16 Co 3g 20 Co 6j 2.54 .
16 Co 3g 21 Co 6j 5.95 .
16 Co 3g 22 Co 6j 5.04 .
16 Co 3g 23 Co 6j 5.95 .
16 Co 3g 24 Co 6j 2.54 .
16 Co 3g 25 As 1a 4.77 .
16 Co 3g 26 As 3f 2.33 .
16 Co 3g 27 As 3f 5.67 .
16 Co 3g 28 As 3f 5.67 .
16 Co 3g 29 As 6k 4.71 .
16 Co 3g 30 As 6k 5.53 .
16 Co 3g 31 As 6k 2.36 .
16 Co 3g 32 As 6k 4.71 .
16 Co 3g 33 As 6k 2.36 .
16 Co 3g 34 As 6k 5.53 .
16 Co 3g 35 As 2c 4.16 .
16 Co 3g 36 As 2c 4.16 .
17 Co 3g 18 Co 3g 6.51 .
17 Co 3g 19 Co 6j 5.95 .
17 Co 3g 20 Co 6j 5.04 .
17 Co 3g 21 Co 6j 2.54 .
17 Co 3g 22 Co 6j 2.54 .
17 Co 3g 23 Co 6j 5.04 .
17 Co 3g 24 Co 6j 5.95 .
17 Co 3g 25 As 1a 4.77 .
17 Co 3g 26 As 3f 5.67 .
17 Co 3g 27 As 3f 2.33 .
17 Co 3g 28 As 3f 5.67 .
17 Co 3g 29 As 6k 2.36 .
17 Co 3g 30 As 6k 4.71 .
17 Co 3g 31 As 6k 5.53 .
17 Co 3g 32 As 6k 5.53 .
17 Co 3g 33 As 6k 4.71 .
17 Co 3g 34 As 6k 2.36 .
17 Co 3g 35 As 2c 4.16 .
17 Co 3g 36 As 2c 4.16 .
18 Co 3g 19 Co 6j 2.54 .
18 Co 3g 20 Co 6j 5.95 .
18 Co 3g 21 Co 6j 5.04 .
18 Co 3g 22 Co 6j 5.95 .
18 Co 3g 23 Co 6j 2.54 .
18 Co 3g 24 Co 6j 5.04 .
18 Co 3g 25 As 1a 4.77 .
18 Co 3g 26 As 3f 5.67 .
18 Co 3g 27 As 3f 5.67 .
18 Co 3g 28 As 3f 2.33 .
18 Co 3g 29 As 6k 5.53 .
18 Co 3g 30 As 6k 2.36 .
18 Co 3g 31 As 6k 4.71 .
18 Co 3g 32 As 6k 2.36 .
18 Co 3g 33 As 6k 5.53 .
18 Co 3g 34 As 6k 4.71 .
18 Co 3g 35 As 2c 4.16 .
18 Co 3g 36 As 2c 4.16 .
19 Co 6j 20 Co 6j 3.91 .
19 Co 6j 21 Co 6j 3.91 .
19 Co 6j 22 Co 6j 5.80 .
19 Co 6j 23 Co 6j 3.61 .
19 Co 6j 24 Co 6j 6.02 .
19 Co 6j 25 As 1a 4.75 .
19 Co 6j 26 As 3f 3.65 .
19 Co 6j 27 As 3f 5.63 .
19 Co 6j 28 As 3f 2.36 .
19 Co 6j 29 As 6k 4.92 .
19 Co 6j 30 As 6k 4.31 .
19 Co 6j 31 As 6k 5.90 .
19 Co 6j 32 As 6k 2.30 .
19 Co 6j 33 As 6k 5.60 .
19 Co 6j 34 As 6k 4.80 .
19 Co 6j 35 As 2c 2.25 .
19 Co 6j 36 As 2c 5.47 .
20 Co 6j 21 Co 6j 3.91 .
20 Co 6j 22 Co 6j 6.02 .
20 Co 6j 23 Co 6j 5.80 .
20 Co 6j 24 Co 6j 3.61 .
20 Co 6j 25 As 1a 4.75 .
20 Co 6j 26 As 3f 2.36 .
20 Co 6j 27 As 3f 3.65 .
20 Co 6j 28 As 3f 5.63 .
20 Co 6j 29 As 6k 5.90 .
20 Co 6j 30 As 6k 4.92 .
20 Co 6j 31 As 6k 4.31 .
20 Co 6j 32 As 6k 4.80 .
20 Co 6j 33 As 6k 2.30 .
20 Co 6j 34 As 6k 5.60 .
20 Co 6j 35 As 2c 2.25 .
20 Co 6j 36 As 2c 5.47 .
21 Co 6j 22 Co 6j 3.61 .
21 Co 6j 23 Co 6j 6.02 .
21 Co 6j 24 Co 6j 5.80 .
21 Co 6j 25 As 1a 4.75 .
21 Co 6j 26 As 3f 5.63 .
21 Co 6j 27 As 3f 2.36 .
21 Co 6j 28 As 3f 3.65 .
21 Co 6j 29 As 6k 4.31 .
21 Co 6j 30 As 6k 5.90 .
21 Co 6j 31 As 6k 4.92 .
21 Co 6j 32 As 6k 5.60 .
21 Co 6j 33 As 6k 4.80 .
21 Co 6j 34 As 6k 2.30 .
21 Co 6j 35 As 2c 2.25 .
21 Co 6j 36 As 2c 5.47 .
22 Co 6j 23 Co 6j 3.91 .
22 Co 6j 24 Co 6j 3.91 .
22 Co 6j 25 As 1a 4.75 .
22 Co 6j 26 As 3f 3.65 .
22 Co 6j 27 As 3f 2.36 .
22 Co 6j 28 As 3f 5.63 .
22 Co 6j 29 As 6k 2.30 .
22 Co 6j 30 As 6k 4.80 .
22 Co 6j 31 As 6k 5.60 .
22 Co 6j 32 As 6k 4.92 .
22 Co 6j 33 As 6k 5.90 .
22 Co 6j 34 As 6k 4.31 .
22 Co 6j 35 As 2c 5.47 .
22 Co 6j 36 As 2c 2.25 .
23 Co 6j 24 Co 6j 3.91 .
23 Co 6j 25 As 1a 4.75 .
23 Co 6j 26 As 3f 5.63 .
23 Co 6j 27 As 3f 3.65 .
23 Co 6j 28 As 3f 2.36 .
23 Co 6j 29 As 6k 5.60 .
23 Co 6j 30 As 6k 2.30 .
23 Co 6j 31 As 6k 4.80 .
23 Co 6j 32 As 6k 4.31 .
23 Co 6j 33 As 6k 4.92 .
23 Co 6j 34 As 6k 5.90 .
23 Co 6j 35 As 2c 5.47 .
23 Co 6j 36 As 2c 2.25 .
24 Co 6j 25 As 1a 4.75 .
24 Co 6j 26 As 3f 2.36 .
24 Co 6j 27 As 3f 5.63 .
24 Co 6j 28 As 3f 3.65 .
24 Co 6j 29 As 6k 4.80 .
24 Co 6j 30 As 6k 5.60 .
24 Co 6j 31 As 6k 2.30 .
24 Co 6j 32 As 6k 5.90 .
24 Co 6j 33 As 6k 4.31 .
24 Co 6j 34 As 6k 4.92 .
24 Co 6j 35 As 2c 5.47 .
24 Co 6j 36 As 2c 2.25 .
25 As 1a 26 As 3f 5.92 .
25 As 1a 27 As 3f 5.92 .
25 As 1a 28 As 3f 5.92 .
25 As 1a 29 As 6k 3.90 .
25 As 1a 30 As 6k 3.90 .
25 As 1a 31 As 6k 3.90 .
25 As 1a 32 As 6k 3.90 .
25 As 1a 33 As 6k 3.90 .
25 As 1a 34 As 6k 3.90 .
25 As 1a 35 As 2c 6.87 .
25 As 1a 36 As 2c 6.87 .
26 As 3f 27 As 3f 5.95 .
26 As 3f 28 As 3f 5.95 .
26 As 3f 29 As 6k 3.80 .
26 As 3f 30 As 6k 6.99 .
26 As 3f 31 As 6k 3.92 .
26 As 3f 32 As 6k 3.80 .
26 As 3f 33 As 6k 3.92 .
26 As 3f 34 As 6k 6.99 .
26 As 3f 35 As 2c 3.43 .
26 As 3f 36 As 2c 3.43 .
27 As 3f 28 As 3f 5.95 .
27 As 3f 29 As 6k 3.92 .
27 As 3f 30 As 6k 3.80 .
27 As 3f 31 As 6k 6.99 .
27 As 3f 32 As 6k 6.99 .
27 As 3f 33 As 6k 3.80 .
27 As 3f 34 As 6k 3.92 .
27 As 3f 35 As 2c 3.43 .
27 As 3f 36 As 2c 3.43 .
28 As 3f 29 As 6k 6.99 .
28 As 3f 30 As 6k 3.92 .
28 As 3f 31 As 6k 3.80 .
28 As 3f 32 As 6k 3.92 .
28 As 3f 33 As 6k 6.99 .
28 As 3f 34 As 6k 3.80 .
28 As 3f 35 As 2c 3.43 .
28 As 3f 36 As 2c 3.43 .
29 As 6k 30 As 6k 5.90 .
29 As 6k 31 As 6k 5.90 .
29 As 6k 32 As 6k 3.27 .
29 As 6k 33 As 6k 6.84 .
29 As 6k 34 As 6k 3.66 .
29 As 6k 35 As 2c 6.10 .
29 As 6k 36 As 2c 3.85 .
30 As 6k 31 As 6k 5.90 .
30 As 6k 32 As 6k 3.66 .
30 As 6k 33 As 6k 3.27 .
30 As 6k 34 As 6k 6.84 .
30 As 6k 35 As 2c 6.10 .
30 As 6k 36 As 2c 3.85 .
31 As 6k 32 As 6k 6.84 .
31 As 6k 33 As 6k 3.66 .
31 As 6k 34 As 6k 3.27 .
31 As 6k 35 As 2c 6.10 .
31 As 6k 36 As 2c 3.85 .
32 As 6k 33 As 6k 5.90 .
32 As 6k 34 As 6k 5.90 .
32 As 6k 35 As 2c 3.85 .
32 As 6k 36 As 2c 6.10 .
33 As 6k 34 As 6k 5.90 .
33 As 6k 35 As 2c 3.85 .
33 As 6k 36 As 2c 6.10 .
34 As 6k 35 As 2c 3.85 .
34 As 6k 36 As 2c 6.10 .
35 As 2c 36 As 2c 6.87 .
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-18206
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