Material:

Cr4As3

ID:

MMD-3706

Explore database:

Compounds with the same formula: Cr4As3 (1 entry found)
Compounds with the same elements: Cr-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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Cr4As3

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)

13.0223

b (Å)

3.5658

c (Å)

9.3259

α (deg.)

90.000

β (deg.)

103.635

γ (deg.)

90.000

Volume (Å3)

420.842

Density (g/cm3)

6.830

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-105.1 meV/atom

Formation energy above hull

53.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr4As3

1 entry found

Compounds with the same elements: Cr-As

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.66 μB/cell

Averaged magnetic moment

0.95 μB/atom

Magnetic polarization, Js = μ0Ms

0.74 T (= 588.9 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 Cr 2c 0.500000 0.500000 0.500000 2.36 . .
2 Cr 2c 0.352147 0.000000 0.053608 1.85 . .
3 Cr 4i 0.147853 0.500000 0.946392 1.85 . .
4 Cr 4i 0.282456 0.500000 0.333626 2.34 . .
5 Cr 4i 0.217544 0.000000 0.666374 2.34 . .
6 Cr 4i 0.066750 0.500000 0.203037 1.65 . .
7 Cr 4i 0.433250 0.000000 0.796963 1.65 . .
8 Cr 4i 0.500000 0.500000 -0.000000 -1.22 . .
9 Cr 4i 0.000000 0.000000 0.500000 2.36 . .
10 Cr 4i 0.852147 0.500000 0.053608 1.85 . .
11 Cr 4i 0.647853 0.000000 0.946392 1.85 . .
12 Cr 4i 0.782456 0.000000 0.333626 2.34 . .
13 Cr 4i 0.717544 0.500000 0.666374 2.34 . .
14 Cr 4i 0.566750 0.000000 0.203037 1.65 . .
15 Cr 2a 0.933250 0.500000 0.796963 1.65 . .
16 Cr 2a 0.000000 0.000000 0.000000 -1.22 . .
17 As 4i 0.437999 0.500000 0.228933 -0.09 . .
18 As 4i 0.062001 0.000000 0.771067 -0.09 . .
19 As 4i 0.139775 0.500000 0.480054 -0.13 . .
20 As 4i 0.360225 0.000000 0.519946 -0.13 . .
21 As 4i 0.189117 0.000000 0.149847 -0.08 . .
22 As 4i 0.310883 0.500000 0.850153 -0.08 . .
23 As 4i 0.937999 0.000000 0.228933 -0.09 . .
24 As 4i 0.562001 0.500000 0.771067 -0.09 . .
25 As 4i 0.639775 0.000000 0.480054 -0.13 . .
26 As 4i 0.860225 0.500000 0.519946 -0.13 . .
27 As 4i 0.689117 0.500000 0.149847 -0.08 . .
28 As 4i 0.810883 0.000000 0.850153 -0.08 . .
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 Cr 2c 2 Cr 2c 4.52 .
1 Cr 2c 3 Cr 4i 6.04 .
1 Cr 2c 4 Cr 4i 2.89 .
1 Cr 2c 5 Cr 4i 4.67 .
1 Cr 2c 6 Cr 4i 5.67 .
1 Cr 2c 7 Cr 4i 3.57 .
1 Cr 2c 8 Cr 4i 4.66 .
1 Cr 2c 9 Cr 4i 6.75 .
1 Cr 2c 10 Cr 4i 6.04 .
1 Cr 2c 11 Cr 4i 4.52 .
1 Cr 2c 12 Cr 4i 4.67 .
1 Cr 2c 13 Cr 4i 2.89 .
1 Cr 2c 14 Cr 4i 3.57 .
1 Cr 2c 15 Cr 2a 5.67 .
1 Cr 2c 16 Cr 2a 7.28 .
1 Cr 2c 17 As 4i 2.47 .
1 Cr 2c 18 As 4i 6.99 .
1 Cr 2c 19 As 4i 4.65 .
1 Cr 2c 20 As 4i 2.59 .
1 Cr 2c 21 As 4i 4.90 .
1 Cr 2c 22 As 4i 4.53 .
1 Cr 2c 23 As 4i 6.99 .
1 Cr 2c 24 As 4i 2.47 .
1 Cr 2c 25 As 4i 2.59 .
1 Cr 2c 26 As 4i 4.65 .
1 Cr 2c 27 As 4i 4.53 .
1 Cr 2c 28 As 4i 4.90 .
2 Cr 2c 3 Cr 4i 3.16 .
2 Cr 2c 4 Cr 4i 3.46 .
2 Cr 2c 5 Cr 4i 3.62 .
2 Cr 2c 6 Cr 4i 4.62 .
2 Cr 2c 7 Cr 4i 2.83 .
2 Cr 2c 8 Cr 4i 2.75 .
2 Cr 2c 9 Cr 4i 6.04 .
2 Cr 2c 10 Cr 4i 6.75 .
2 Cr 2c 11 Cr 4i 4.20 .
2 Cr 2c 12 Cr 4i 5.60 .
2 Cr 2c 13 Cr 4i 6.76 .
2 Cr 2c 14 Cr 4i 2.81 .
2 Cr 2c 15 Cr 2a 5.70 .
2 Cr 2c 16 Cr 2a 4.49 .
2 Cr 2c 17 As 4i 2.50 .
2 Cr 2c 18 As 4i 4.07 .
2 Cr 2c 19 As 4i 5.64 .
2 Cr 2c 20 As 4i 4.33 .
2 Cr 2c 21 As 4i 2.49 .
2 Cr 2c 22 As 4i 2.57 .
2 Cr 2c 23 As 4i 5.99 .
2 Cr 2c 24 As 4i 4.58 .
2 Cr 2c 25 As 4i 4.78 .
2 Cr 2c 26 As 4i 7.23 .
2 Cr 2c 27 As 4i 4.62 .
2 Cr 2c 28 As 4i 6.68 .
3 Cr 4i 4 Cr 4i 3.62 .
3 Cr 4i 5 Cr 4i 3.46 .
3 Cr 4i 6 Cr 4i 2.83 .
3 Cr 4i 7 Cr 4i 4.62 .
3 Cr 4i 8 Cr 4i 4.49 .
3 Cr 4i 9 Cr 4i 4.52 .
3 Cr 4i 10 Cr 4i 4.20 .
3 Cr 4i 11 Cr 4i 6.75 .
3 Cr 4i 12 Cr 4i 6.76 .
3 Cr 4i 13 Cr 4i 5.60 .
3 Cr 4i 14 Cr 4i 5.70 .
3 Cr 4i 15 Cr 2a 2.81 .
3 Cr 4i 16 Cr 2a 2.75 .
3 Cr 4i 17 As 4i 4.07 .
3 Cr 4i 18 As 4i 2.50 .
3 Cr 4i 19 As 4i 4.33 .
3 Cr 4i 20 As 4i 5.64 .
3 Cr 4i 21 As 4i 2.57 .
3 Cr 4i 22 As 4i 2.49 .
3 Cr 4i 23 As 4i 4.58 .
3 Cr 4i 24 As 4i 5.99 .
3 Cr 4i 25 As 4i 7.23 .
3 Cr 4i 26 As 4i 4.78 .
3 Cr 4i 27 As 4i 6.68 .
3 Cr 4i 28 As 4i 4.62 .
4 Cr 4i 5 Cr 4i 3.84 .
4 Cr 4i 6 Cr 4i 2.79 .
4 Cr 4i 7 Cr 4i 4.66 .
4 Cr 4i 8 Cr 4i 4.68 .
4 Cr 4i 9 Cr 4i 4.67 .
4 Cr 4i 10 Cr 4i 5.60 .
4 Cr 4i 11 Cr 4i 6.76 .
4 Cr 4i 12 Cr 4i 6.75 .
4 Cr 4i 13 Cr 4i 5.78 .
4 Cr 4i 14 Cr 4i 4.53 .
4 Cr 4i 15 Cr 2a 5.92 .
4 Cr 4i 16 Cr 2a 4.58 .
4 Cr 4i 17 As 4i 2.45 .
4 Cr 4i 18 As 4i 5.64 .
4 Cr 4i 19 As 4i 2.55 .
4 Cr 4i 20 As 4i 2.53 .
4 Cr 4i 21 As 4i 2.57 .
4 Cr 4i 22 As 4i 4.61 .
4 Cr 4i 23 As 4i 4.71 .
4 Cr 4i 24 As 4i 4.78 .
4 Cr 4i 25 As 4i 4.87 .
4 Cr 4i 26 As 4i 6.14 .
4 Cr 4i 27 As 4i 5.94 .
4 Cr 4i 28 As 4i 6.94 .
5 Cr 4i 6 Cr 4i 4.66 .
5 Cr 4i 7 Cr 4i 2.79 .
5 Cr 4i 8 Cr 4i 4.58 .
5 Cr 4i 9 Cr 4i 2.89 .
5 Cr 4i 10 Cr 4i 6.76 .
5 Cr 4i 11 Cr 4i 5.60 .
5 Cr 4i 12 Cr 4i 5.78 .
5 Cr 4i 13 Cr 4i 6.75 .
5 Cr 4i 14 Cr 4i 5.92 .
5 Cr 4i 15 Cr 2a 4.53 .
5 Cr 4i 16 Cr 2a 4.68 .
5 Cr 4i 17 As 4i 5.64 .
5 Cr 4i 18 As 4i 2.45 .
5 Cr 4i 19 As 4i 2.53 .
5 Cr 4i 20 As 4i 2.55 .
5 Cr 4i 21 As 4i 4.61 .
5 Cr 4i 22 As 4i 2.57 .
5 Cr 4i 23 As 4i 4.78 .
5 Cr 4i 24 As 4i 4.71 .
5 Cr 4i 25 As 4i 6.14 .
5 Cr 4i 26 As 4i 4.87 .
5 Cr 4i 27 As 4i 6.94 .
5 Cr 4i 28 As 4i 5.94 .
6 Cr 4i 7 Cr 4i 6.65 .
6 Cr 4i 8 Cr 4i 6.36 .
6 Cr 4i 9 Cr 4i 3.57 .
6 Cr 4i 10 Cr 4i 2.81 .
6 Cr 4i 11 Cr 4i 5.70 .
6 Cr 4i 12 Cr 4i 4.53 .
6 Cr 4i 13 Cr 4i 5.92 .
6 Cr 4i 14 Cr 4i 6.75 .
6 Cr 4i 15 Cr 2a 3.78 .
6 Cr 4i 16 Cr 2a 2.60 .
6 Cr 4i 17 As 4i 4.78 .
6 Cr 4i 18 As 4i 4.39 .
6 Cr 4i 19 As 4i 2.53 .
6 Cr 4i 20 As 4i 4.60 .
6 Cr 4i 21 As 4i 2.52 .
6 Cr 4i 22 As 4i 5.09 .
6 Cr 4i 23 As 4i 2.50 .
6 Cr 4i 24 As 4i 6.85 .
6 Cr 4i 25 As 4i 6.90 .
6 Cr 4i 26 As 4i 4.44 .
6 Cr 4i 27 As 4i 4.82 .
6 Cr 4i 28 As 4i 4.47 .
7 Cr 4i 8 Cr 4i 2.60 .
7 Cr 4i 9 Cr 4i 5.67 .
7 Cr 4i 10 Cr 4i 5.70 .
7 Cr 4i 11 Cr 4i 2.81 .
7 Cr 4i 12 Cr 4i 5.92 .
7 Cr 4i 13 Cr 4i 4.53 .
7 Cr 4i 14 Cr 4i 3.78 .
7 Cr 4i 15 Cr 2a 6.75 .
7 Cr 4i 16 Cr 2a 6.36 .
7 Cr 4i 17 As 4i 4.39 .
7 Cr 4i 18 As 4i 4.78 .
7 Cr 4i 19 As 4i 4.60 .
7 Cr 4i 20 As 4i 2.53 .
7 Cr 4i 21 As 4i 5.09 .
7 Cr 4i 22 As 4i 2.52 .
7 Cr 4i 23 As 4i 6.85 .
7 Cr 4i 24 As 4i 2.50 .
7 Cr 4i 25 As 4i 4.44 .
7 Cr 4i 26 As 4i 6.90 .
7 Cr 4i 27 As 4i 4.47 .
7 Cr 4i 28 As 4i 4.82 .
8 Cr 4i 9 Cr 4i 7.28 .
8 Cr 4i 10 Cr 4i 4.49 .
8 Cr 4i 11 Cr 4i 2.75 .
8 Cr 4i 12 Cr 4i 4.58 .
8 Cr 4i 13 Cr 4i 4.68 .
8 Cr 4i 14 Cr 4i 2.60 .
8 Cr 4i 15 Cr 2a 6.36 .
8 Cr 4i 16 Cr 2a 6.75 .
8 Cr 4i 17 As 4i 2.45 .
8 Cr 4i 18 As 4i 5.88 .
8 Cr 4i 19 As 4i 5.90 .
8 Cr 4i 20 As 4i 4.76 .
8 Cr 4i 21 As 4i 4.92 .
8 Cr 4i 22 As 4i 2.53 .
8 Cr 4i 23 As 4i 5.88 .
8 Cr 4i 24 As 4i 2.45 .
8 Cr 4i 25 As 4i 4.76 .
8 Cr 4i 26 As 4i 5.90 .
8 Cr 4i 27 As 4i 2.53 .
8 Cr 4i 28 As 4i 4.92 .
9 Cr 4i 10 Cr 4i 4.52 .
9 Cr 4i 11 Cr 4i 6.04 .
9 Cr 4i 12 Cr 4i 2.89 .
9 Cr 4i 13 Cr 4i 4.67 .
9 Cr 4i 14 Cr 4i 5.67 .
9 Cr 4i 15 Cr 2a 3.57 .
9 Cr 4i 16 Cr 2a 4.66 .
9 Cr 4i 17 As 4i 6.99 .
9 Cr 4i 18 As 4i 2.47 .
9 Cr 4i 19 As 4i 2.59 .
9 Cr 4i 20 As 4i 4.65 .
9 Cr 4i 21 As 4i 4.53 .
9 Cr 4i 22 As 4i 4.90 .
9 Cr 4i 23 As 4i 2.47 .
9 Cr 4i 24 As 4i 6.99 .
9 Cr 4i 25 As 4i 4.65 .
9 Cr 4i 26 As 4i 2.59 .
9 Cr 4i 27 As 4i 4.90 .
9 Cr 4i 28 As 4i 4.53 .
10 Cr 4i 11 Cr 4i 3.16 .
10 Cr 4i 12 Cr 4i 3.46 .
10 Cr 4i 13 Cr 4i 3.62 .
10 Cr 4i 14 Cr 4i 4.62 .
10 Cr 4i 15 Cr 2a 2.83 .
10 Cr 4i 16 Cr 2a 2.75 .
10 Cr 4i 17 As 4i 5.99 .
10 Cr 4i 18 As 4i 4.58 .
10 Cr 4i 19 As 4i 4.78 .
10 Cr 4i 20 As 4i 7.23 .
10 Cr 4i 21 As 4i 4.62 .
10 Cr 4i 22 As 4i 6.68 .
10 Cr 4i 23 As 4i 2.50 .
10 Cr 4i 24 As 4i 4.07 .
10 Cr 4i 25 As 4i 5.64 .
10 Cr 4i 26 As 4i 4.33 .
10 Cr 4i 27 As 4i 2.49 .
10 Cr 4i 28 As 4i 2.57 .
11 Cr 4i 12 Cr 4i 3.62 .
11 Cr 4i 13 Cr 4i 3.46 .
11 Cr 4i 14 Cr 4i 2.83 .
11 Cr 4i 15 Cr 2a 4.62 .
11 Cr 4i 16 Cr 2a 4.49 .
11 Cr 4i 17 As 4i 4.58 .
11 Cr 4i 18 As 4i 5.99 .
11 Cr 4i 19 As 4i 7.23 .
11 Cr 4i 20 As 4i 4.78 .
11 Cr 4i 21 As 4i 6.68 .
11 Cr 4i 22 As 4i 4.62 .
11 Cr 4i 23 As 4i 4.07 .
11 Cr 4i 24 As 4i 2.50 .
11 Cr 4i 25 As 4i 4.33 .
11 Cr 4i 26 As 4i 5.64 .
11 Cr 4i 27 As 4i 2.57 .
11 Cr 4i 28 As 4i 2.49 .
12 Cr 4i 13 Cr 4i 3.84 .
12 Cr 4i 14 Cr 4i 2.79 .
12 Cr 4i 15 Cr 2a 4.66 .
12 Cr 4i 16 Cr 2a 4.68 .
12 Cr 4i 17 As 4i 4.71 .
12 Cr 4i 18 As 4i 4.78 .
12 Cr 4i 19 As 4i 4.87 .
12 Cr 4i 20 As 4i 6.14 .
12 Cr 4i 21 As 4i 5.94 .
12 Cr 4i 22 As 4i 6.94 .
12 Cr 4i 23 As 4i 2.45 .
12 Cr 4i 24 As 4i 5.64 .
12 Cr 4i 25 As 4i 2.55 .
12 Cr 4i 26 As 4i 2.53 .
12 Cr 4i 27 As 4i 2.57 .
12 Cr 4i 28 As 4i 4.61 .
13 Cr 4i 14 Cr 4i 4.66 .
13 Cr 4i 15 Cr 2a 2.79 .
13 Cr 4i 16 Cr 2a 4.58 .
13 Cr 4i 17 As 4i 4.78 .
13 Cr 4i 18 As 4i 4.71 .
13 Cr 4i 19 As 4i 6.14 .
13 Cr 4i 20 As 4i 4.87 .
13 Cr 4i 21 As 4i 6.94 .
13 Cr 4i 22 As 4i 5.94 .
13 Cr 4i 23 As 4i 5.64 .
13 Cr 4i 24 As 4i 2.45 .
13 Cr 4i 25 As 4i 2.53 .
13 Cr 4i 26 As 4i 2.55 .
13 Cr 4i 27 As 4i 4.61 .
13 Cr 4i 28 As 4i 2.57 .
14 Cr 4i 15 Cr 2a 6.65 .
14 Cr 4i 16 Cr 2a 6.36 .
14 Cr 4i 17 As 4i 2.50 .
14 Cr 4i 18 As 4i 6.85 .
14 Cr 4i 19 As 4i 6.90 .
14 Cr 4i 20 As 4i 4.44 .
14 Cr 4i 21 As 4i 4.82 .
14 Cr 4i 22 As 4i 4.47 .
14 Cr 4i 23 As 4i 4.78 .
14 Cr 4i 24 As 4i 4.39 .
14 Cr 4i 25 As 4i 2.53 .
14 Cr 4i 26 As 4i 4.60 .
14 Cr 4i 27 As 4i 2.52 .
14 Cr 4i 28 As 4i 5.09 .
15 Cr 2a 16 Cr 2a 2.60 .
15 Cr 2a 17 As 4i 6.85 .
15 Cr 2a 18 As 4i 2.50 .
15 Cr 2a 19 As 4i 4.44 .
15 Cr 2a 20 As 4i 6.90 .
15 Cr 2a 21 As 4i 4.47 .
15 Cr 2a 22 As 4i 4.82 .
15 Cr 2a 23 As 4i 4.39 .
15 Cr 2a 24 As 4i 4.78 .
15 Cr 2a 25 As 4i 4.60 .
15 Cr 2a 26 As 4i 2.53 .
15 Cr 2a 27 As 4i 5.09 .
15 Cr 2a 28 As 4i 2.52 .
16 Cr 2a 17 As 4i 5.88 .
16 Cr 2a 18 As 4i 2.45 .
16 Cr 2a 19 As 4i 4.76 .
16 Cr 2a 20 As 4i 5.90 .
16 Cr 2a 21 As 4i 2.53 .
16 Cr 2a 22 As 4i 4.92 .
16 Cr 2a 23 As 4i 2.45 .
16 Cr 2a 24 As 4i 5.88 .
16 Cr 2a 25 As 4i 5.90 .
16 Cr 2a 26 As 4i 4.76 .
16 Cr 2a 27 As 4i 4.92 .
16 Cr 2a 28 As 4i 2.53 .
17 As 4i 18 As 4i 5.96 .
17 As 4i 19 As 4i 4.99 .
17 As 4i 20 As 4i 3.59 .
17 As 4i 21 As 4i 3.62 .
17 As 4i 22 As 4i 3.53 .
17 As 4i 23 As 4i 6.75 .
17 As 4i 24 As 4i 4.91 .
17 As 4i 25 As 4i 3.56 .
17 As 4i 26 As 4i 5.53 .
17 As 4i 27 As 4i 3.52 .
17 As 4i 28 As 4i 6.86 .
18 As 4i 19 As 4i 3.59 .
18 As 4i 20 As 4i 4.99 .
18 As 4i 21 As 4i 3.53 .
18 As 4i 22 As 4i 3.62 .
18 As 4i 23 As 4i 4.91 .
18 As 4i 24 As 4i 6.75 .
18 As 4i 25 As 4i 5.53 .
18 As 4i 26 As 4i 3.56 .
18 As 4i 27 As 4i 6.86 .
18 As 4i 28 As 4i 3.52 .
19 As 4i 20 As 4i 3.32 .
19 As 4i 21 As 4i 3.74 .
19 As 4i 22 As 4i 3.64 .
19 As 4i 23 As 4i 3.56 .
19 As 4i 24 As 4i 5.53 .
19 As 4i 25 As 4i 6.75 .
19 As 4i 26 As 4i 3.75 .
19 As 4i 27 As 4i 5.95 .
19 As 4i 28 As 4i 6.36 .
20 As 4i 21 As 4i 3.64 .
20 As 4i 22 As 4i 3.74 .
20 As 4i 23 As 4i 5.53 .
20 As 4i 24 As 4i 3.56 .
20 As 4i 25 As 4i 3.75 .
20 As 4i 26 As 4i 6.75 .
20 As 4i 27 As 4i 6.36 .
20 As 4i 28 As 4i 5.95 .
21 As 4i 22 As 4i 3.95 .
21 As 4i 23 As 4i 3.52 .
21 As 4i 24 As 4i 6.86 .
21 As 4i 25 As 4i 5.95 .
21 As 4i 26 As 4i 6.36 .
21 As 4i 27 As 4i 6.75 .
21 As 4i 28 As 4i 5.06 .
22 As 4i 23 As 4i 6.86 .
22 As 4i 24 As 4i 3.52 .
22 As 4i 25 As 4i 6.36 .
22 As 4i 26 As 4i 5.95 .
22 As 4i 27 As 4i 5.06 .
22 As 4i 28 As 4i 6.75 .
23 As 4i 24 As 4i 5.96 .
23 As 4i 25 As 4i 4.99 .
23 As 4i 26 As 4i 3.59 .
23 As 4i 27 As 4i 3.62 .
23 As 4i 28 As 4i 3.53 .
24 As 4i 25 As 4i 3.59 .
24 As 4i 26 As 4i 4.99 .
24 As 4i 27 As 4i 3.53 .
24 As 4i 28 As 4i 3.62 .
25 As 4i 26 As 4i 3.32 .
25 As 4i 27 As 4i 3.74 .
25 As 4i 28 As 4i 3.64 .
26 As 4i 27 As 4i 3.64 .
26 As 4i 28 As 4i 3.74 .
27 As 4i 28 As 4i 3.95 .
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) = (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-28704
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