Material:

Cr3N4

ID:

MMD-3572

Explore database:

Compounds with the same formula: Cr3N4 (9 entries found)
Compounds with the same elements: Cr-N (85 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

220

Hermann-Mauguin

I-43d

Hall

I -4bd 2c 3

Point group

-43m

Structure data:

Normalized formula

Cr3N4

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

2

Structure search

MP

Lattice parameters:

a (Å)

6.8029

b (Å)

6.8029

c (Å)

6.8029

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

314.828

Density (g/cm3)

4.473

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-252.6 meV/atom

Formation energy above hull

202.3 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3N4

9 entries found

Compounds with the same elements: Cr-N

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.17 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 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 12a 0.875000 0.500000 0.750000 1.36 . .
2 Cr 12a 0.125000 0.000000 0.750000 1.36 . .
3 Cr 12a 0.000000 0.750000 0.125000 1.36 . .
4 Cr 12a 0.000000 0.250000 0.375000 1.36 . .
5 Cr 12a 0.750000 0.125000 0.000000 1.36 . .
6 Cr 12a 0.250000 0.375000 0.000000 1.36 . .
7 Cr 12a 0.375000 0.000000 0.250000 1.36 . .
8 Cr 12a 0.625000 0.500000 0.250000 1.36 . .
9 Cr 12a 0.500000 0.250000 0.625000 1.36 . .
10 Cr 12a 0.500000 0.750000 0.875000 1.36 . .
11 Cr 12a 0.250000 0.625000 0.500000 1.36 . .
12 Cr 12a 0.750000 0.875000 0.500000 1.36 . .
13 N 16c 0.280909 0.219091 0.780909 -0.12 . .
14 N 16c 0.280909 0.780909 0.719091 -0.12 . .
15 N 16c 0.219091 0.219091 0.219091 -0.12 . .
16 N 16c 0.219091 0.780909 0.280909 -0.12 . .
17 N 16c 0.030909 0.530909 0.969091 -0.12 . .
18 N 16c 0.530909 0.969091 0.030909 -0.12 . .
19 N 16c 0.969091 0.969091 0.969091 -0.12 . .
20 N 16c 0.969091 0.030909 0.530909 -0.12 . .
21 N 16c 0.780909 0.719091 0.280909 -0.12 . .
22 N 16c 0.780909 0.280909 0.219091 -0.12 . .
23 N 16c 0.719091 0.719091 0.719091 -0.12 . .
24 N 16c 0.719091 0.280909 0.780909 -0.12 . .
25 N 16c 0.530909 0.030909 0.469091 -0.12 . .
26 N 16c 0.030909 0.469091 0.530909 -0.12 . .
27 N 16c 0.469091 0.469091 0.469091 -0.12 . .
28 N 16c 0.469091 0.530909 0.030909 -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 Cr 12a 2 Cr 12a 3.80 .
1 Cr 12a 3 Cr 12a 3.18 .
1 Cr 12a 4 Cr 12a 3.18 .
1 Cr 12a 5 Cr 12a 3.18 .
1 Cr 12a 6 Cr 12a 3.18 .
1 Cr 12a 7 Cr 12a 5.89 .
1 Cr 12a 8 Cr 12a 3.80 .
1 Cr 12a 9 Cr 12a 3.18 .
1 Cr 12a 10 Cr 12a 3.18 .
1 Cr 12a 11 Cr 12a 3.18 .
1 Cr 12a 12 Cr 12a 3.18 .
1 Cr 12a 13 N 16c 3.36 .
1 Cr 12a 14 N 16c 3.36 .
1 Cr 12a 15 N 16c 4.39 .
1 Cr 12a 16 N 16c 4.39 .
1 Cr 12a 17 N 16c 1.84 .
1 Cr 12a 18 N 16c 4.39 .
1 Cr 12a 19 N 16c 3.58 .
1 Cr 12a 20 N 16c 3.58 .
1 Cr 12a 21 N 16c 3.58 .
1 Cr 12a 22 N 16c 3.58 .
1 Cr 12a 23 N 16c 1.84 .
1 Cr 12a 24 N 16c 1.84 .
1 Cr 12a 25 N 16c 4.39 .
1 Cr 12a 26 N 16c 1.84 .
1 Cr 12a 27 N 16c 3.36 .
1 Cr 12a 28 N 16c 3.36 .
2 Cr 12a 3 Cr 12a 3.18 .
2 Cr 12a 4 Cr 12a 3.18 .
2 Cr 12a 5 Cr 12a 3.18 .
2 Cr 12a 6 Cr 12a 3.18 .
2 Cr 12a 7 Cr 12a 3.80 .
2 Cr 12a 8 Cr 12a 5.89 .
2 Cr 12a 9 Cr 12a 3.18 .
2 Cr 12a 10 Cr 12a 3.18 .
2 Cr 12a 11 Cr 12a 3.18 .
2 Cr 12a 12 Cr 12a 3.18 .
2 Cr 12a 13 N 16c 1.84 .
2 Cr 12a 14 N 16c 1.84 .
2 Cr 12a 15 N 16c 3.58 .
2 Cr 12a 16 N 16c 3.58 .
2 Cr 12a 17 N 16c 3.58 .
2 Cr 12a 18 N 16c 3.36 .
2 Cr 12a 19 N 16c 1.84 .
2 Cr 12a 20 N 16c 1.84 .
2 Cr 12a 21 N 16c 4.39 .
2 Cr 12a 22 N 16c 4.39 .
2 Cr 12a 23 N 16c 3.36 .
2 Cr 12a 24 N 16c 3.36 .
2 Cr 12a 25 N 16c 3.36 .
2 Cr 12a 26 N 16c 3.58 .
2 Cr 12a 27 N 16c 4.39 .
2 Cr 12a 28 N 16c 4.39 .
3 Cr 12a 4 Cr 12a 3.80 .
3 Cr 12a 5 Cr 12a 3.18 .
3 Cr 12a 6 Cr 12a 3.18 .
3 Cr 12a 7 Cr 12a 3.18 .
3 Cr 12a 8 Cr 12a 3.18 .
3 Cr 12a 9 Cr 12a 5.89 .
3 Cr 12a 10 Cr 12a 3.80 .
3 Cr 12a 11 Cr 12a 3.18 .
3 Cr 12a 12 Cr 12a 3.18 .
3 Cr 12a 13 N 16c 4.39 .
3 Cr 12a 14 N 16c 3.36 .
3 Cr 12a 15 N 16c 3.58 .
3 Cr 12a 16 N 16c 1.84 .
3 Cr 12a 17 N 16c 1.84 .
3 Cr 12a 18 N 16c 3.58 .
3 Cr 12a 19 N 16c 1.84 .
3 Cr 12a 20 N 16c 3.36 .
3 Cr 12a 21 N 16c 1.84 .
3 Cr 12a 22 N 16c 3.58 .
3 Cr 12a 23 N 16c 3.36 .
3 Cr 12a 24 N 16c 4.39 .
3 Cr 12a 25 N 16c 4.39 .
3 Cr 12a 26 N 16c 3.36 .
3 Cr 12a 27 N 16c 4.39 .
3 Cr 12a 28 N 16c 3.58 .
4 Cr 12a 5 Cr 12a 3.18 .
4 Cr 12a 6 Cr 12a 3.18 .
4 Cr 12a 7 Cr 12a 3.18 .
4 Cr 12a 8 Cr 12a 3.18 .
4 Cr 12a 9 Cr 12a 3.80 .
4 Cr 12a 10 Cr 12a 5.89 .
4 Cr 12a 11 Cr 12a 3.18 .
4 Cr 12a 12 Cr 12a 3.18 .
4 Cr 12a 13 N 16c 3.36 .
4 Cr 12a 14 N 16c 4.39 .
4 Cr 12a 15 N 16c 1.84 .
4 Cr 12a 16 N 16c 3.58 .
4 Cr 12a 17 N 16c 3.36 .
4 Cr 12a 18 N 16c 4.39 .
4 Cr 12a 19 N 16c 3.36 .
4 Cr 12a 20 N 16c 1.84 .
4 Cr 12a 21 N 16c 3.58 .
4 Cr 12a 22 N 16c 1.84 .
4 Cr 12a 23 N 16c 4.39 .
4 Cr 12a 24 N 16c 3.36 .
4 Cr 12a 25 N 16c 3.58 .
4 Cr 12a 26 N 16c 1.84 .
4 Cr 12a 27 N 16c 3.58 .
4 Cr 12a 28 N 16c 4.39 .
5 Cr 12a 6 Cr 12a 3.80 .
5 Cr 12a 7 Cr 12a 3.18 .
5 Cr 12a 8 Cr 12a 3.18 .
5 Cr 12a 9 Cr 12a 3.18 .
5 Cr 12a 10 Cr 12a 3.18 .
5 Cr 12a 11 Cr 12a 5.89 .
5 Cr 12a 12 Cr 12a 3.80 .
5 Cr 12a 13 N 16c 3.58 .
5 Cr 12a 14 N 16c 4.39 .
5 Cr 12a 15 N 16c 3.58 .
5 Cr 12a 16 N 16c 4.39 .
5 Cr 12a 17 N 16c 3.36 .
5 Cr 12a 18 N 16c 1.84 .
5 Cr 12a 19 N 16c 1.84 .
5 Cr 12a 20 N 16c 3.58 .
5 Cr 12a 21 N 16c 3.36 .
5 Cr 12a 22 N 16c 1.84 .
5 Cr 12a 23 N 16c 3.36 .
5 Cr 12a 24 N 16c 1.84 .
5 Cr 12a 25 N 16c 3.58 .
5 Cr 12a 26 N 16c 4.39 .
5 Cr 12a 27 N 16c 4.39 .
5 Cr 12a 28 N 16c 3.36 .
6 Cr 12a 7 Cr 12a 3.18 .
6 Cr 12a 8 Cr 12a 3.18 .
6 Cr 12a 9 Cr 12a 3.18 .
6 Cr 12a 10 Cr 12a 3.18 .
6 Cr 12a 11 Cr 12a 3.80 .
6 Cr 12a 12 Cr 12a 5.89 .
6 Cr 12a 13 N 16c 1.84 .
6 Cr 12a 14 N 16c 3.36 .
6 Cr 12a 15 N 16c 1.84 .
6 Cr 12a 16 N 16c 3.36 .
6 Cr 12a 17 N 16c 1.84 .
6 Cr 12a 18 N 16c 3.36 .
6 Cr 12a 19 N 16c 3.36 .
6 Cr 12a 20 N 16c 4.39 .
6 Cr 12a 21 N 16c 4.39 .
6 Cr 12a 22 N 16c 3.58 .
6 Cr 12a 23 N 16c 4.39 .
6 Cr 12a 24 N 16c 3.58 .
6 Cr 12a 25 N 16c 4.39 .
6 Cr 12a 26 N 16c 3.58 .
6 Cr 12a 27 N 16c 3.58 .
6 Cr 12a 28 N 16c 1.84 .
7 Cr 12a 8 Cr 12a 3.80 .
7 Cr 12a 9 Cr 12a 3.18 .
7 Cr 12a 10 Cr 12a 3.18 .
7 Cr 12a 11 Cr 12a 3.18 .
7 Cr 12a 12 Cr 12a 3.18 .
7 Cr 12a 13 N 16c 3.58 .
7 Cr 12a 14 N 16c 3.58 .
7 Cr 12a 15 N 16c 1.84 .
7 Cr 12a 16 N 16c 1.84 .
7 Cr 12a 17 N 16c 4.39 .
7 Cr 12a 18 N 16c 1.84 .
7 Cr 12a 19 N 16c 3.36 .
7 Cr 12a 20 N 16c 3.36 .
7 Cr 12a 21 N 16c 3.36 .
7 Cr 12a 22 N 16c 3.36 .
7 Cr 12a 23 N 16c 4.39 .
7 Cr 12a 24 N 16c 4.39 .
7 Cr 12a 25 N 16c 1.84 .
7 Cr 12a 26 N 16c 4.39 .
7 Cr 12a 27 N 16c 3.58 .
7 Cr 12a 28 N 16c 3.58 .
8 Cr 12a 9 Cr 12a 3.18 .
8 Cr 12a 10 Cr 12a 3.18 .
8 Cr 12a 11 Cr 12a 3.18 .
8 Cr 12a 12 Cr 12a 3.18 .
8 Cr 12a 13 N 16c 4.39 .
8 Cr 12a 14 N 16c 4.39 .
8 Cr 12a 15 N 16c 3.36 .
8 Cr 12a 16 N 16c 3.36 .
8 Cr 12a 17 N 16c 3.36 .
8 Cr 12a 18 N 16c 3.58 .
8 Cr 12a 19 N 16c 4.39 .
8 Cr 12a 20 N 16c 4.39 .
8 Cr 12a 21 N 16c 1.84 .
8 Cr 12a 22 N 16c 1.84 .
8 Cr 12a 23 N 16c 3.58 .
8 Cr 12a 24 N 16c 3.58 .
8 Cr 12a 25 N 16c 3.58 .
8 Cr 12a 26 N 16c 3.36 .
8 Cr 12a 27 N 16c 1.84 .
8 Cr 12a 28 N 16c 1.84 .
9 Cr 12a 10 Cr 12a 3.80 .
9 Cr 12a 11 Cr 12a 3.18 .
9 Cr 12a 12 Cr 12a 3.18 .
9 Cr 12a 13 N 16c 1.84 .
9 Cr 12a 14 N 16c 3.58 .
9 Cr 12a 15 N 16c 3.36 .
9 Cr 12a 16 N 16c 4.39 .
9 Cr 12a 17 N 16c 4.39 .
9 Cr 12a 18 N 16c 3.36 .
9 Cr 12a 19 N 16c 4.39 .
9 Cr 12a 20 N 16c 3.58 .
9 Cr 12a 21 N 16c 4.39 .
9 Cr 12a 22 N 16c 3.36 .
9 Cr 12a 23 N 16c 3.58 .
9 Cr 12a 24 N 16c 1.84 .
9 Cr 12a 25 N 16c 1.84 .
9 Cr 12a 26 N 16c 3.58 .
9 Cr 12a 27 N 16c 1.84 .
9 Cr 12a 28 N 16c 3.36 .
10 Cr 12a 11 Cr 12a 3.18 .
10 Cr 12a 12 Cr 12a 3.18 .
10 Cr 12a 13 N 16c 3.58 .
10 Cr 12a 14 N 16c 1.84 .
10 Cr 12a 15 N 16c 4.39 .
10 Cr 12a 16 N 16c 3.36 .
10 Cr 12a 17 N 16c 3.58 .
10 Cr 12a 18 N 16c 1.84 .
10 Cr 12a 19 N 16c 3.58 .
10 Cr 12a 20 N 16c 4.39 .
10 Cr 12a 21 N 16c 3.36 .
10 Cr 12a 22 N 16c 4.39 .
10 Cr 12a 23 N 16c 1.84 .
10 Cr 12a 24 N 16c 3.58 .
10 Cr 12a 25 N 16c 3.36 .
10 Cr 12a 26 N 16c 4.39 .
10 Cr 12a 27 N 16c 3.36 .
10 Cr 12a 28 N 16c 1.84 .
11 Cr 12a 12 Cr 12a 3.80 .
11 Cr 12a 13 N 16c 3.36 .
11 Cr 12a 14 N 16c 1.84 .
11 Cr 12a 15 N 16c 3.36 .
11 Cr 12a 16 N 16c 1.84 .
11 Cr 12a 17 N 16c 3.58 .
11 Cr 12a 18 N 16c 4.39 .
11 Cr 12a 19 N 16c 4.39 .
11 Cr 12a 20 N 16c 3.36 .
11 Cr 12a 21 N 16c 3.58 .
11 Cr 12a 22 N 16c 4.39 .
11 Cr 12a 23 N 16c 3.58 .
11 Cr 12a 24 N 16c 4.39 .
11 Cr 12a 25 N 16c 3.36 .
11 Cr 12a 26 N 16c 1.84 .
11 Cr 12a 27 N 16c 1.84 .
11 Cr 12a 28 N 16c 3.58 .
12 Cr 12a 13 N 16c 4.39 .
12 Cr 12a 14 N 16c 3.58 .
12 Cr 12a 15 N 16c 4.39 .
12 Cr 12a 16 N 16c 3.58 .
12 Cr 12a 17 N 16c 4.39 .
12 Cr 12a 18 N 16c 3.58 .
12 Cr 12a 19 N 16c 3.58 .
12 Cr 12a 20 N 16c 1.84 .
12 Cr 12a 21 N 16c 1.84 .
12 Cr 12a 22 N 16c 3.36 .
12 Cr 12a 23 N 16c 1.84 .
12 Cr 12a 24 N 16c 3.36 .
12 Cr 12a 25 N 16c 1.84 .
12 Cr 12a 26 N 16c 3.36 .
12 Cr 12a 27 N 16c 3.36 .
12 Cr 12a 28 N 16c 4.39 .
13 N 16c 14 N 16c 3.01 .
13 N 16c 15 N 16c 3.01 .
13 N 16c 16 N 16c 4.54 .
13 N 16c 17 N 16c 3.01 .
13 N 16c 18 N 16c 2.95 .
13 N 16c 19 N 16c 3.01 .
13 N 16c 20 N 16c 3.01 .
13 N 16c 21 N 16c 5.89 .
13 N 16c 22 N 16c 4.54 .
13 N 16c 23 N 16c 4.54 .
13 N 16c 24 N 16c 3.01 .
13 N 16c 25 N 16c 3.01 .
13 N 16c 26 N 16c 2.95 .
13 N 16c 27 N 16c 3.01 .
13 N 16c 28 N 16c 3.01 .
14 N 16c 15 N 16c 4.54 .
14 N 16c 16 N 16c 3.01 .
14 N 16c 17 N 16c 2.95 .
14 N 16c 18 N 16c 3.01 .
14 N 16c 19 N 16c 3.01 .
14 N 16c 20 N 16c 3.01 .
14 N 16c 21 N 16c 4.54 .
14 N 16c 22 N 16c 5.89 .
14 N 16c 23 N 16c 3.01 .
14 N 16c 24 N 16c 4.54 .
14 N 16c 25 N 16c 2.95 .
14 N 16c 26 N 16c 3.01 .
14 N 16c 27 N 16c 3.01 .
14 N 16c 28 N 16c 3.01 .
15 N 16c 16 N 16c 3.01 .
15 N 16c 17 N 16c 3.01 .
15 N 16c 18 N 16c 3.01 .
15 N 16c 19 N 16c 2.95 .
15 N 16c 20 N 16c 3.01 .
15 N 16c 21 N 16c 4.54 .
15 N 16c 22 N 16c 3.01 .
15 N 16c 23 N 16c 5.89 .
15 N 16c 24 N 16c 4.54 .
15 N 16c 25 N 16c 3.01 .
15 N 16c 26 N 16c 3.01 .
15 N 16c 27 N 16c 2.95 .
15 N 16c 28 N 16c 3.01 .
16 N 16c 17 N 16c 3.01 .
16 N 16c 18 N 16c 3.01 .
16 N 16c 19 N 16c 3.01 .
16 N 16c 20 N 16c 2.95 .
16 N 16c 21 N 16c 3.01 .
16 N 16c 22 N 16c 4.54 .
16 N 16c 23 N 16c 4.54 .
16 N 16c 24 N 16c 5.89 .
16 N 16c 25 N 16c 3.01 .
16 N 16c 26 N 16c 3.01 .
16 N 16c 27 N 16c 3.01 .
16 N 16c 28 N 16c 2.95 .
17 N 16c 18 N 16c 4.54 .
17 N 16c 19 N 16c 3.01 .
17 N 16c 20 N 16c 4.54 .
17 N 16c 21 N 16c 3.01 .
17 N 16c 22 N 16c 2.95 .
17 N 16c 23 N 16c 3.01 .
17 N 16c 24 N 16c 3.01 .
17 N 16c 25 N 16c 5.89 .
17 N 16c 26 N 16c 3.01 .
17 N 16c 27 N 16c 4.54 .
17 N 16c 28 N 16c 3.01 .
18 N 16c 19 N 16c 3.01 .
18 N 16c 20 N 16c 4.54 .
18 N 16c 21 N 16c 2.95 .
18 N 16c 22 N 16c 3.01 .
18 N 16c 23 N 16c 3.01 .
18 N 16c 24 N 16c 3.01 .
18 N 16c 25 N 16c 3.01 .
18 N 16c 26 N 16c 5.89 .
18 N 16c 27 N 16c 4.54 .
18 N 16c 28 N 16c 3.01 .
19 N 16c 20 N 16c 3.01 .
19 N 16c 21 N 16c 3.01 .
19 N 16c 22 N 16c 3.01 .
19 N 16c 23 N 16c 2.95 .
19 N 16c 24 N 16c 3.01 .
19 N 16c 25 N 16c 4.54 .
19 N 16c 26 N 16c 4.54 .
19 N 16c 27 N 16c 5.89 .
19 N 16c 28 N 16c 4.54 .
20 N 16c 21 N 16c 3.01 .
20 N 16c 22 N 16c 3.01 .
20 N 16c 23 N 16c 3.01 .
20 N 16c 24 N 16c 2.95 .
20 N 16c 25 N 16c 3.01 .
20 N 16c 26 N 16c 3.01 .
20 N 16c 27 N 16c 4.54 .
20 N 16c 28 N 16c 5.89 .
21 N 16c 22 N 16c 3.01 .
21 N 16c 23 N 16c 3.01 .
21 N 16c 24 N 16c 4.54 .
21 N 16c 25 N 16c 3.01 .
21 N 16c 26 N 16c 2.95 .
21 N 16c 27 N 16c 3.01 .
21 N 16c 28 N 16c 3.01 .
22 N 16c 23 N 16c 4.54 .
22 N 16c 24 N 16c 3.01 .
22 N 16c 25 N 16c 2.95 .
22 N 16c 26 N 16c 3.01 .
22 N 16c 27 N 16c 3.01 .
22 N 16c 28 N 16c 3.01 .
23 N 16c 24 N 16c 3.01 .
23 N 16c 25 N 16c 3.01 .
23 N 16c 26 N 16c 3.01 .
23 N 16c 27 N 16c 2.95 .
23 N 16c 28 N 16c 3.01 .
24 N 16c 25 N 16c 3.01 .
24 N 16c 26 N 16c 3.01 .
24 N 16c 27 N 16c 3.01 .
24 N 16c 28 N 16c 2.95 .
25 N 16c 26 N 16c 4.54 .
25 N 16c 27 N 16c 3.01 .
25 N 16c 28 N 16c 4.54 .
26 N 16c 27 N 16c 3.01 .
26 N 16c 28 N 16c 4.54 .
27 N 16c 28 N 16c 3.01 .
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-1014347
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