Material:

Cr3N4

ID:

MMD-3574

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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

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

7

Structure search

MP

Lattice parameters:

a (Å)

9.3504

b (Å)

2.8225

c (Å)

9.6283

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.102

Density (g/cm3)

5.542

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-215.1 meV/atom

Formation energy above hull

239.7 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

18.77 μB/cell

Averaged magnetic moment

0.67 μB/atom

Magnetic polarization, Js = μ0Ms

0.86 T (= 684.4 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 4c 0.250000 0.919203 0.119608 1.43 . .
2 Cr 4c 0.250000 0.419203 0.380392 1.43 . .
3 Cr 4c 0.750000 0.080797 0.880392 1.43 . .
4 Cr 4c 0.750000 0.580797 0.619608 1.43 . .
5 Cr 4c 0.250000 0.901481 0.599593 1.16 . .
6 Cr 4c 0.250000 0.401481 0.900407 1.16 . .
7 Cr 4c 0.750000 0.098519 0.400407 1.16 . .
8 Cr 4c 0.750000 0.598519 0.099593 1.16 . .
9 Cr 4c 0.250000 0.797031 0.859562 1.53 . .
10 Cr 4c 0.250000 0.297031 0.640438 1.53 . .
11 Cr 4c 0.750000 0.202969 0.140438 1.53 . .
12 Cr 4c 0.750000 0.702969 0.359562 1.53 . .
13 N 4c 0.250000 0.736905 0.206608 -0.13 . .
14 N 4c 0.250000 0.236905 0.293392 -0.13 . .
15 N 4c 0.750000 0.263095 0.793392 -0.13 . .
16 N 4c 0.750000 0.763095 0.706608 -0.13 . .
17 N 4c 0.250000 0.630373 0.479709 -0.05 . .
18 N 4c 0.250000 0.130373 0.020291 -0.05 . .
19 N 4c 0.750000 0.369627 0.520291 -0.05 . .
20 N 4c 0.750000 0.869627 0.979709 -0.05 . .
21 N 4c 0.250000 0.493198 0.726889 -0.12 . .
22 N 4c 0.250000 0.993198 0.773111 -0.12 . .
23 N 4c 0.750000 0.506802 0.273111 -0.12 . .
24 N 4c 0.750000 0.006802 0.226889 -0.12 . .
25 N 4c 0.250000 0.105840 0.534358 -0.12 . .
26 N 4c 0.250000 0.605840 0.965642 -0.12 . .
27 N 4c 0.750000 0.894160 0.465642 -0.12 . .
28 N 4c 0.750000 0.394160 0.034358 -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 4c 2 Cr 4c 2.88 .
1 Cr 4c 3 Cr 4c 5.23 .
1 Cr 4c 4 Cr 4c 6.78 .
1 Cr 4c 5 Cr 4c 4.62 .
1 Cr 4c 6 Cr 4c 2.51 .
1 Cr 4c 7 Cr 4c 5.42 .
1 Cr 4c 8 Cr 4c 4.77 .
1 Cr 4c 9 Cr 4c 2.53 .
1 Cr 4c 10 Cr 4c 4.74 .
1 Cr 4c 11 Cr 4c 4.75 .
1 Cr 4c 12 Cr 4c 5.25 .
1 Cr 4c 13 N 4c 0.98 .
1 Cr 4c 14 N 4c 1.90 .
1 Cr 4c 15 N 4c 5.72 .
1 Cr 4c 16 N 4c 6.15 .
1 Cr 4c 17 N 4c 3.56 .
1 Cr 4c 18 N 4c 1.13 .
1 Cr 4c 19 N 4c 6.19 .
1 Cr 4c 20 N 4c 4.87 .
1 Cr 4c 21 N 4c 3.97 .
1 Cr 4c 22 N 4c 3.34 .
1 Cr 4c 23 N 4c 5.04 .
1 Cr 4c 24 N 4c 4.79 .
1 Cr 4c 25 N 4c 4.03 .
1 Cr 4c 26 N 4c 1.73 .
1 Cr 4c 27 N 4c 5.74 .
1 Cr 4c 28 N 4c 4.93 .
2 Cr 4c 3 Cr 4c 6.78 .
2 Cr 4c 4 Cr 4c 5.23 .
2 Cr 4c 5 Cr 4c 2.51 .
2 Cr 4c 6 Cr 4c 4.62 .
2 Cr 4c 7 Cr 4c 4.77 .
2 Cr 4c 8 Cr 4c 5.42 .
2 Cr 4c 9 Cr 4c 4.74 .
2 Cr 4c 10 Cr 4c 2.53 .
2 Cr 4c 11 Cr 4c 5.25 .
2 Cr 4c 12 Cr 4c 4.75 .
2 Cr 4c 13 N 4c 1.90 .
2 Cr 4c 14 N 4c 0.98 .
2 Cr 4c 15 N 4c 6.15 .
2 Cr 4c 16 N 4c 5.72 .
2 Cr 4c 17 N 4c 1.13 .
2 Cr 4c 18 N 4c 3.56 .
2 Cr 4c 19 N 4c 4.87 .
2 Cr 4c 20 N 4c 6.19 .
2 Cr 4c 21 N 4c 3.34 .
2 Cr 4c 22 N 4c 3.97 .
2 Cr 4c 23 N 4c 4.79 .
2 Cr 4c 24 N 4c 5.04 .
2 Cr 4c 25 N 4c 1.73 .
2 Cr 4c 26 N 4c 4.03 .
2 Cr 4c 27 N 4c 4.93 .
2 Cr 4c 28 N 4c 5.74 .
3 Cr 4c 4 Cr 4c 2.88 .
3 Cr 4c 5 Cr 4c 5.42 .
3 Cr 4c 6 Cr 4c 4.77 .
3 Cr 4c 7 Cr 4c 4.62 .
3 Cr 4c 8 Cr 4c 2.51 .
3 Cr 4c 9 Cr 4c 4.75 .
3 Cr 4c 10 Cr 4c 5.25 .
3 Cr 4c 11 Cr 4c 2.53 .
3 Cr 4c 12 Cr 4c 4.74 .
3 Cr 4c 13 N 4c 5.72 .
3 Cr 4c 14 N 4c 6.15 .
3 Cr 4c 15 N 4c 0.98 .
3 Cr 4c 16 N 4c 1.90 .
3 Cr 4c 17 N 4c 6.19 .
3 Cr 4c 18 N 4c 4.87 .
3 Cr 4c 19 N 4c 3.56 .
3 Cr 4c 20 N 4c 1.13 .
3 Cr 4c 21 N 4c 5.04 .
3 Cr 4c 22 N 4c 4.79 .
3 Cr 4c 23 N 4c 3.97 .
3 Cr 4c 24 N 4c 3.34 .
3 Cr 4c 25 N 4c 5.74 .
3 Cr 4c 26 N 4c 4.93 .
3 Cr 4c 27 N 4c 4.03 .
3 Cr 4c 28 N 4c 1.73 .
4 Cr 4c 5 Cr 4c 4.77 .
4 Cr 4c 6 Cr 4c 5.42 .
4 Cr 4c 7 Cr 4c 2.51 .
4 Cr 4c 8 Cr 4c 4.62 .
4 Cr 4c 9 Cr 4c 5.25 .
4 Cr 4c 10 Cr 4c 4.75 .
4 Cr 4c 11 Cr 4c 4.74 .
4 Cr 4c 12 Cr 4c 2.53 .
4 Cr 4c 13 N 4c 6.15 .
4 Cr 4c 14 N 4c 5.72 .
4 Cr 4c 15 N 4c 1.90 .
4 Cr 4c 16 N 4c 0.98 .
4 Cr 4c 17 N 4c 4.87 .
4 Cr 4c 18 N 4c 6.19 .
4 Cr 4c 19 N 4c 1.13 .
4 Cr 4c 20 N 4c 3.56 .
4 Cr 4c 21 N 4c 4.79 .
4 Cr 4c 22 N 4c 5.04 .
4 Cr 4c 23 N 4c 3.34 .
4 Cr 4c 24 N 4c 3.97 .
4 Cr 4c 25 N 4c 4.93 .
4 Cr 4c 26 N 4c 5.74 .
4 Cr 4c 27 N 4c 1.73 .
4 Cr 4c 28 N 4c 4.03 .
5 Cr 4c 6 Cr 4c 3.22 .
5 Cr 4c 7 Cr 4c 5.08 .
5 Cr 4c 8 Cr 4c 6.76 .
5 Cr 4c 9 Cr 4c 2.52 .
5 Cr 4c 10 Cr 4c 1.18 .
5 Cr 4c 11 Cr 4c 6.49 .
5 Cr 4c 12 Cr 4c 5.25 .
5 Cr 4c 13 N 4c 3.81 .
5 Cr 4c 14 N 4c 3.10 .
5 Cr 4c 15 N 4c 5.14 .
5 Cr 4c 16 N 4c 4.80 .
5 Cr 4c 17 N 4c 1.38 .
5 Cr 4c 18 N 4c 4.10 .
5 Cr 4c 19 N 4c 4.92 .
5 Cr 4c 20 N 4c 5.94 .
5 Cr 4c 21 N 4c 1.68 .
5 Cr 4c 22 N 4c 1.69 .
5 Cr 4c 23 N 4c 5.74 .
5 Cr 4c 24 N 4c 5.90 .
5 Cr 4c 25 N 4c 0.85 .
5 Cr 4c 26 N 4c 3.62 .
5 Cr 4c 27 N 4c 4.85 .
5 Cr 4c 28 N 4c 6.43 .
6 Cr 4c 7 Cr 4c 6.76 .
6 Cr 4c 8 Cr 4c 5.08 .
6 Cr 4c 9 Cr 4c 1.18 .
6 Cr 4c 10 Cr 4c 2.52 .
6 Cr 4c 11 Cr 4c 5.25 .
6 Cr 4c 12 Cr 4c 6.49 .
6 Cr 4c 13 N 4c 3.10 .
6 Cr 4c 14 N 4c 3.81 .
6 Cr 4c 15 N 4c 4.80 .
6 Cr 4c 16 N 4c 5.14 .
6 Cr 4c 17 N 4c 4.10 .
6 Cr 4c 18 N 4c 1.38 .
6 Cr 4c 19 N 4c 5.94 .
6 Cr 4c 20 N 4c 4.92 .
6 Cr 4c 21 N 4c 1.69 .
6 Cr 4c 22 N 4c 1.68 .
6 Cr 4c 23 N 4c 5.90 .
6 Cr 4c 24 N 4c 5.74 .
6 Cr 4c 25 N 4c 3.62 .
6 Cr 4c 26 N 4c 0.85 .
6 Cr 4c 27 N 4c 6.43 .
6 Cr 4c 28 N 4c 4.85 .
7 Cr 4c 8 Cr 4c 3.22 .
7 Cr 4c 9 Cr 4c 6.49 .
7 Cr 4c 10 Cr 4c 5.25 .
7 Cr 4c 11 Cr 4c 2.52 .
7 Cr 4c 12 Cr 4c 1.18 .
7 Cr 4c 13 N 4c 5.14 .
7 Cr 4c 14 N 4c 4.80 .
7 Cr 4c 15 N 4c 3.81 .
7 Cr 4c 16 N 4c 3.10 .
7 Cr 4c 17 N 4c 4.92 .
7 Cr 4c 18 N 4c 5.94 .
7 Cr 4c 19 N 4c 1.38 .
7 Cr 4c 20 N 4c 4.10 .
7 Cr 4c 21 N 4c 5.74 .
7 Cr 4c 22 N 4c 5.90 .
7 Cr 4c 23 N 4c 1.68 .
7 Cr 4c 24 N 4c 1.69 .
7 Cr 4c 25 N 4c 4.85 .
7 Cr 4c 26 N 4c 6.43 .
7 Cr 4c 27 N 4c 0.85 .
7 Cr 4c 28 N 4c 3.62 .
8 Cr 4c 9 Cr 4c 5.25 .
8 Cr 4c 10 Cr 4c 6.49 .
8 Cr 4c 11 Cr 4c 1.18 .
8 Cr 4c 12 Cr 4c 2.52 .
8 Cr 4c 13 N 4c 4.80 .
8 Cr 4c 14 N 4c 5.14 .
8 Cr 4c 15 N 4c 3.10 .
8 Cr 4c 16 N 4c 3.81 .
8 Cr 4c 17 N 4c 5.94 .
8 Cr 4c 18 N 4c 4.92 .
8 Cr 4c 19 N 4c 4.10 .
8 Cr 4c 20 N 4c 1.38 .
8 Cr 4c 21 N 4c 5.90 .
8 Cr 4c 22 N 4c 5.74 .
8 Cr 4c 23 N 4c 1.69 .
8 Cr 4c 24 N 4c 1.68 .
8 Cr 4c 25 N 4c 6.43 .
8 Cr 4c 26 N 4c 4.85 .
8 Cr 4c 27 N 4c 3.62 .
8 Cr 4c 28 N 4c 0.85 .
9 Cr 4c 10 Cr 4c 2.54 .
9 Cr 4c 11 Cr 4c 5.52 .
9 Cr 4c 12 Cr 4c 6.72 .
9 Cr 4c 13 N 4c 3.35 .
9 Cr 4c 14 N 4c 4.36 .
9 Cr 4c 15 N 4c 4.90 .
9 Cr 4c 16 N 4c 4.90 .
9 Cr 4c 17 N 4c 3.69 .
9 Cr 4c 18 N 4c 1.81 .
9 Cr 4c 19 N 4c 5.83 .
9 Cr 4c 20 N 4c 4.82 .
9 Cr 4c 21 N 4c 1.54 .
9 Cr 4c 22 N 4c 1.00 .
9 Cr 4c 23 N 4c 6.20 .
9 Cr 4c 24 N 4c 5.89 .
9 Cr 4c 25 N 4c 3.25 .
9 Cr 4c 26 N 4c 1.16 .
9 Cr 4c 27 N 4c 6.03 .
9 Cr 4c 28 N 4c 5.10 .
10 Cr 4c 11 Cr 4c 6.72 .
10 Cr 4c 12 Cr 4c 5.52 .
10 Cr 4c 13 N 4c 4.36 .
10 Cr 4c 14 N 4c 3.35 .
10 Cr 4c 15 N 4c 4.90 .
10 Cr 4c 16 N 4c 4.90 .
10 Cr 4c 17 N 4c 1.81 .
10 Cr 4c 18 N 4c 3.69 .
10 Cr 4c 19 N 4c 4.82 .
10 Cr 4c 20 N 4c 5.83 .
10 Cr 4c 21 N 4c 1.00 .
10 Cr 4c 22 N 4c 1.54 .
10 Cr 4c 23 N 4c 5.89 .
10 Cr 4c 24 N 4c 6.20 .
10 Cr 4c 25 N 4c 1.16 .
10 Cr 4c 26 N 4c 3.25 .
10 Cr 4c 27 N 4c 5.10 .
10 Cr 4c 28 N 4c 6.03 .
11 Cr 4c 12 Cr 4c 2.54 .
11 Cr 4c 13 N 4c 4.90 .
11 Cr 4c 14 N 4c 4.90 .
11 Cr 4c 15 N 4c 3.35 .
11 Cr 4c 16 N 4c 4.36 .
11 Cr 4c 17 N 4c 5.83 .
11 Cr 4c 18 N 4c 4.82 .
11 Cr 4c 19 N 4c 3.69 .
11 Cr 4c 20 N 4c 1.81 .
11 Cr 4c 21 N 4c 6.20 .
11 Cr 4c 22 N 4c 5.89 .
11 Cr 4c 23 N 4c 1.54 .
11 Cr 4c 24 N 4c 1.00 .
11 Cr 4c 25 N 4c 6.03 .
11 Cr 4c 26 N 4c 5.10 .
11 Cr 4c 27 N 4c 3.25 .
11 Cr 4c 28 N 4c 1.16 .
12 Cr 4c 13 N 4c 4.90 .
12 Cr 4c 14 N 4c 4.90 .
12 Cr 4c 15 N 4c 4.36 .
12 Cr 4c 16 N 4c 3.35 .
12 Cr 4c 17 N 4c 4.82 .
12 Cr 4c 18 N 4c 5.83 .
12 Cr 4c 19 N 4c 1.81 .
12 Cr 4c 20 N 4c 3.69 .
12 Cr 4c 21 N 4c 5.89 .
12 Cr 4c 22 N 4c 6.20 .
12 Cr 4c 23 N 4c 1.00 .
12 Cr 4c 24 N 4c 1.54 .
12 Cr 4c 25 N 4c 5.10 .
12 Cr 4c 26 N 4c 6.03 .
12 Cr 4c 27 N 4c 1.16 .
12 Cr 4c 28 N 4c 3.25 .
13 N 4c 14 N 4c 1.64 .
13 N 4c 15 N 4c 6.28 .
13 N 4c 16 N 4c 6.71 .
13 N 4c 17 N 4c 2.65 .
13 N 4c 18 N 4c 2.11 .
13 N 4c 19 N 4c 5.66 .
13 N 4c 20 N 4c 5.17 .
13 N 4c 21 N 4c 4.67 .
13 N 4c 22 N 4c 4.24 .
13 N 4c 23 N 4c 4.76 .
13 N 4c 24 N 4c 4.74 .
13 N 4c 25 N 4c 3.32 .
13 N 4c 26 N 4c 2.35 .
13 N 4c 27 N 4c 5.32 .
13 N 4c 28 N 4c 5.05 .
14 N 4c 15 N 4c 6.71 .
14 N 4c 16 N 4c 6.28 .
14 N 4c 17 N 4c 2.11 .
14 N 4c 18 N 4c 2.65 .
14 N 4c 19 N 4c 5.17 .
14 N 4c 20 N 4c 5.66 .
14 N 4c 21 N 4c 4.24 .
14 N 4c 22 N 4c 4.67 .
14 N 4c 23 N 4c 4.74 .
14 N 4c 24 N 4c 4.76 .
14 N 4c 25 N 4c 2.35 .
14 N 4c 26 N 4c 3.32 .
14 N 4c 27 N 4c 5.05 .
14 N 4c 28 N 4c 5.32 .
15 N 4c 16 N 4c 1.64 .
15 N 4c 17 N 4c 5.66 .
15 N 4c 18 N 4c 5.17 .
15 N 4c 19 N 4c 2.65 .
15 N 4c 20 N 4c 2.11 .
15 N 4c 21 N 4c 4.76 .
15 N 4c 22 N 4c 4.74 .
15 N 4c 23 N 4c 4.67 .
15 N 4c 24 N 4c 4.24 .
15 N 4c 25 N 4c 5.32 .
15 N 4c 26 N 4c 5.05 .
15 N 4c 27 N 4c 3.32 .
15 N 4c 28 N 4c 2.35 .
16 N 4c 17 N 4c 5.17 .
16 N 4c 18 N 4c 5.66 .
16 N 4c 19 N 4c 2.11 .
16 N 4c 20 N 4c 2.65 .
16 N 4c 21 N 4c 4.74 .
16 N 4c 22 N 4c 4.76 .
16 N 4c 23 N 4c 4.24 .
16 N 4c 24 N 4c 4.67 .
16 N 4c 25 N 4c 5.05 .
16 N 4c 26 N 4c 5.32 .
16 N 4c 27 N 4c 2.35 .
16 N 4c 28 N 4c 3.32 .
17 N 4c 18 N 4c 4.64 .
17 N 4c 19 N 4c 4.75 .
17 N 4c 20 N 4c 6.74 .
17 N 4c 21 N 4c 2.41 .
17 N 4c 22 N 4c 3.00 .
17 N 4c 23 N 4c 5.09 .
17 N 4c 24 N 4c 5.38 .
17 N 4c 25 N 4c 1.44 .
17 N 4c 26 N 4c 4.68 .
17 N 4c 27 N 4c 4.74 .
17 N 4c 28 N 4c 6.38 .
18 N 4c 19 N 4c 6.74 .
18 N 4c 20 N 4c 4.75 .
18 N 4c 21 N 4c 3.00 .
18 N 4c 22 N 4c 2.41 .
18 N 4c 23 N 4c 5.38 .
18 N 4c 24 N 4c 5.09 .
18 N 4c 25 N 4c 4.68 .
18 N 4c 26 N 4c 1.44 .
18 N 4c 27 N 4c 6.38 .
18 N 4c 28 N 4c 4.74 .
19 N 4c 20 N 4c 4.64 .
19 N 4c 21 N 4c 5.09 .
19 N 4c 22 N 4c 5.38 .
19 N 4c 23 N 4c 2.41 .
19 N 4c 24 N 4c 3.00 .
19 N 4c 25 N 4c 4.74 .
19 N 4c 26 N 4c 6.38 .
19 N 4c 27 N 4c 1.44 .
19 N 4c 28 N 4c 4.68 .
20 N 4c 21 N 4c 5.38 .
20 N 4c 22 N 4c 5.09 .
20 N 4c 23 N 4c 3.00 .
20 N 4c 24 N 4c 2.41 .
20 N 4c 25 N 4c 6.38 .
20 N 4c 26 N 4c 4.74 .
20 N 4c 27 N 4c 4.68 .
20 N 4c 28 N 4c 1.44 .
21 N 4c 22 N 4c 1.48 .
21 N 4c 23 N 4c 6.40 .
21 N 4c 24 N 4c 6.85 .
21 N 4c 25 N 4c 2.15 .
21 N 4c 26 N 4c 2.32 .
21 N 4c 27 N 4c 5.43 .
21 N 4c 28 N 4c 5.54 .
22 N 4c 23 N 4c 6.85 .
22 N 4c 24 N 4c 6.40 .
22 N 4c 25 N 4c 2.32 .
22 N 4c 26 N 4c 2.15 .
22 N 4c 27 N 4c 5.54 .
22 N 4c 28 N 4c 5.43 .
23 N 4c 24 N 4c 1.48 .
23 N 4c 25 N 4c 5.43 .
23 N 4c 26 N 4c 5.54 .
23 N 4c 27 N 4c 2.15 .
23 N 4c 28 N 4c 2.32 .
24 N 4c 25 N 4c 5.54 .
24 N 4c 26 N 4c 5.43 .
24 N 4c 27 N 4c 2.32 .
24 N 4c 28 N 4c 2.15 .
25 N 4c 26 N 4c 4.39 .
25 N 4c 27 N 4c 4.76 .
25 N 4c 28 N 4c 6.76 .
26 N 4c 27 N 4c 6.76 .
26 N 4c 28 N 4c 4.76 .
27 N 4c 28 N 4c 4.39 .
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-1014365
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