Material:

Cr3N4

ID:

MMD-3576

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

trigonal

Space group number

159

Hermann-Mauguin

P31c

Hall

P 3 -2c

Point group

3m

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

6

Structure search

MP

Lattice parameters:

a (Å)

8.1829

b (Å)

8.1829

c (Å)

6.0305

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

349.705

Density (g/cm3)

4.027

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-296.5 meV/atom

Formation energy above hull

158.3 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

20.26 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 6c 0.567985 0.081808 0.792898 1.46 . .
2 Cr 6c 0.513823 0.432015 0.792898 1.46 . .
3 Cr 6c 0.918192 0.486177 0.792898 1.46 . .
4 Cr 6c 0.432015 0.513823 0.292898 1.46 . .
5 Cr 6c 0.486177 0.918192 0.292898 1.46 . .
6 Cr 6c 0.081808 0.567985 0.292898 1.46 . .
7 Cr 6c 0.086525 0.254056 0.022710 1.38 . .
8 Cr 6c 0.167531 0.913475 0.022710 1.38 . .
9 Cr 6c 0.745944 0.832469 0.022710 1.38 . .
10 Cr 6c 0.913475 0.167531 0.522710 1.38 . .
11 Cr 6c 0.832469 0.745944 0.522710 1.38 . .
12 Cr 6c 0.254056 0.086525 0.522710 1.38 . .
13 N 6c 0.045116 0.652923 0.024713 -0.11 . .
14 N 6c 0.607807 0.954884 0.024713 -0.11 . .
15 N 6c 0.347077 0.392193 0.024713 -0.11 . .
16 N 6c 0.954884 0.607807 0.524713 -0.11 . .
17 N 6c 0.392193 0.347077 0.524713 -0.11 . .
18 N 6c 0.652923 0.045116 0.524713 -0.11 . .
19 N 6c 0.002047 0.315409 0.772036 -0.12 . .
20 N 6c 0.313362 0.997953 0.772036 -0.12 . .
21 N 6c 0.684591 0.686638 0.772036 -0.12 . .
22 N 6c 0.997953 0.313362 0.272036 -0.12 . .
23 N 6c 0.686638 0.684591 0.272036 -0.12 . .
24 N 6c 0.315409 0.002047 0.272036 -0.12 . .
25 N 2a 0.000000 0.000000 0.020565 -0.12 . .
26 N 2a 0.000000 0.000000 0.520565 -0.12 . .
27 N 2b 0.333333 0.666667 0.357314 -0.10 . .
28 N 2b 0.666667 0.333333 0.857314 -0.10 . .
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 6c 2 Cr 6c 3.11 .
1 Cr 6c 3 Cr 6c 3.11 .
1 Cr 6c 4 Cr 6c 5.17 .
1 Cr 6c 5 Cr 6c 3.23 .
1 Cr 6c 6 Cr 6c 5.09 .
1 Cr 6c 7 Cr 6c 3.99 .
1 Cr 6c 8 Cr 6c 3.17 .
1 Cr 6c 9 Cr 6c 3.34 .
1 Cr 6c 10 Cr 6c 3.03 .
1 Cr 6c 11 Cr 6c 4.57 .
1 Cr 6c 12 Cr 6c 3.06 .
1 Cr 6c 13 N 6c 4.19 .
1 Cr 6c 14 N 6c 1.86 .
1 Cr 6c 15 N 6c 4.03 .
1 Cr 6c 16 N 6c 4.19 .
1 Cr 6c 17 N 6c 3.54 .
1 Cr 6c 18 N 6c 1.84 .
1 Cr 6c 19 N 6c 3.08 .
1 Cr 6c 20 N 6c 1.84 .
1 Cr 6c 21 N 6c 3.80 .
1 Cr 6c 22 N 6c 4.20 .
1 Cr 6c 23 N 6c 4.80 .
1 Cr 6c 24 N 6c 3.42 .
1 Cr 6c 25 N 2a 4.15 .
1 Cr 6c 26 N 2a 4.24 .
1 Cr 6c 27 N 2b 3.95 .
1 Cr 6c 28 N 2b 1.84 .
2 Cr 6c 3 Cr 6c 3.11 .
2 Cr 6c 4 Cr 6c 3.23 .
2 Cr 6c 5 Cr 6c 5.09 .
2 Cr 6c 6 Cr 6c 5.17 .
2 Cr 6c 7 Cr 6c 3.34 .
2 Cr 6c 8 Cr 6c 3.99 .
2 Cr 6c 9 Cr 6c 3.17 .
2 Cr 6c 10 Cr 6c 4.57 .
2 Cr 6c 11 Cr 6c 3.06 .
2 Cr 6c 12 Cr 6c 3.03 .
2 Cr 6c 13 N 6c 4.03 .
2 Cr 6c 14 N 6c 4.19 .
2 Cr 6c 15 N 6c 1.86 .
2 Cr 6c 16 N 6c 3.54 .
2 Cr 6c 17 N 6c 1.84 .
2 Cr 6c 18 N 6c 4.19 .
2 Cr 6c 19 N 6c 3.80 .
2 Cr 6c 20 N 6c 3.08 .
2 Cr 6c 21 N 6c 1.84 .
2 Cr 6c 22 N 6c 4.80 .
2 Cr 6c 23 N 6c 3.42 .
2 Cr 6c 24 N 6c 4.20 .
2 Cr 6c 25 N 2a 4.15 .
2 Cr 6c 26 N 2a 4.24 .
2 Cr 6c 27 N 2b 3.95 .
2 Cr 6c 28 N 2b 1.84 .
3 Cr 6c 4 Cr 6c 5.09 .
3 Cr 6c 5 Cr 6c 5.17 .
3 Cr 6c 6 Cr 6c 3.23 .
3 Cr 6c 7 Cr 6c 3.17 .
3 Cr 6c 8 Cr 6c 3.34 .
3 Cr 6c 9 Cr 6c 3.99 .
3 Cr 6c 10 Cr 6c 3.06 .
3 Cr 6c 11 Cr 6c 3.03 .
3 Cr 6c 12 Cr 6c 4.57 .
3 Cr 6c 13 N 6c 1.86 .
3 Cr 6c 14 N 6c 4.03 .
3 Cr 6c 15 N 6c 4.19 .
3 Cr 6c 16 N 6c 1.84 .
3 Cr 6c 17 N 6c 4.19 .
3 Cr 6c 18 N 6c 3.54 .
3 Cr 6c 19 N 6c 1.84 .
3 Cr 6c 20 N 6c 3.80 .
3 Cr 6c 21 N 6c 3.08 .
3 Cr 6c 22 N 6c 3.42 .
3 Cr 6c 23 N 6c 4.20 .
3 Cr 6c 24 N 6c 4.80 .
3 Cr 6c 25 N 2a 4.15 .
3 Cr 6c 26 N 2a 4.24 .
3 Cr 6c 27 N 2b 3.95 .
3 Cr 6c 28 N 2b 1.84 .
4 Cr 6c 5 Cr 6c 3.11 .
4 Cr 6c 6 Cr 6c 3.11 .
4 Cr 6c 7 Cr 6c 3.03 .
4 Cr 6c 8 Cr 6c 4.57 .
4 Cr 6c 9 Cr 6c 3.06 .
4 Cr 6c 10 Cr 6c 3.99 .
4 Cr 6c 11 Cr 6c 3.17 .
4 Cr 6c 12 Cr 6c 3.34 .
4 Cr 6c 13 N 6c 4.19 .
4 Cr 6c 14 N 6c 3.54 .
4 Cr 6c 15 N 6c 1.84 .
4 Cr 6c 16 N 6c 4.19 .
4 Cr 6c 17 N 6c 1.86 .
4 Cr 6c 18 N 6c 4.03 .
4 Cr 6c 19 N 6c 4.20 .
4 Cr 6c 20 N 6c 4.80 .
4 Cr 6c 21 N 6c 3.42 .
4 Cr 6c 22 N 6c 3.08 .
4 Cr 6c 23 N 6c 1.84 .
4 Cr 6c 24 N 6c 3.80 .
4 Cr 6c 25 N 2a 4.24 .
4 Cr 6c 26 N 2a 4.15 .
4 Cr 6c 27 N 2b 1.84 .
4 Cr 6c 28 N 2b 3.95 .
5 Cr 6c 6 Cr 6c 3.11 .
5 Cr 6c 7 Cr 6c 4.57 .
5 Cr 6c 8 Cr 6c 3.06 .
5 Cr 6c 9 Cr 6c 3.03 .
5 Cr 6c 10 Cr 6c 3.34 .
5 Cr 6c 11 Cr 6c 3.99 .
5 Cr 6c 12 Cr 6c 3.17 .
5 Cr 6c 13 N 6c 3.54 .
5 Cr 6c 14 N 6c 1.84 .
5 Cr 6c 15 N 6c 4.19 .
5 Cr 6c 16 N 6c 4.03 .
5 Cr 6c 17 N 6c 4.19 .
5 Cr 6c 18 N 6c 1.86 .
5 Cr 6c 19 N 6c 4.80 .
5 Cr 6c 20 N 6c 3.42 .
5 Cr 6c 21 N 6c 4.20 .
5 Cr 6c 22 N 6c 3.80 .
5 Cr 6c 23 N 6c 3.08 .
5 Cr 6c 24 N 6c 1.84 .
5 Cr 6c 25 N 2a 4.24 .
5 Cr 6c 26 N 2a 4.15 .
5 Cr 6c 27 N 2b 1.84 .
5 Cr 6c 28 N 2b 3.95 .
6 Cr 6c 7 Cr 6c 3.06 .
6 Cr 6c 8 Cr 6c 3.03 .
6 Cr 6c 9 Cr 6c 4.57 .
6 Cr 6c 10 Cr 6c 3.17 .
6 Cr 6c 11 Cr 6c 3.34 .
6 Cr 6c 12 Cr 6c 3.99 .
6 Cr 6c 13 N 6c 1.84 .
6 Cr 6c 14 N 6c 4.19 .
6 Cr 6c 15 N 6c 3.54 .
6 Cr 6c 16 N 6c 1.86 .
6 Cr 6c 17 N 6c 4.03 .
6 Cr 6c 18 N 6c 4.19 .
6 Cr 6c 19 N 6c 3.42 .
6 Cr 6c 20 N 6c 4.20 .
6 Cr 6c 21 N 6c 4.80 .
6 Cr 6c 22 N 6c 1.84 .
6 Cr 6c 23 N 6c 3.80 .
6 Cr 6c 24 N 6c 3.08 .
6 Cr 6c 25 N 2a 4.24 .
6 Cr 6c 26 N 2a 4.15 .
6 Cr 6c 27 N 2b 1.84 .
6 Cr 6c 28 N 2b 3.95 .
7 Cr 6c 8 Cr 6c 3.17 .
7 Cr 6c 9 Cr 6c 3.17 .
7 Cr 6c 10 Cr 6c 3.26 .
7 Cr 6c 11 Cr 6c 4.70 .
7 Cr 6c 12 Cr 6c 3.84 .
7 Cr 6c 13 N 6c 3.45 .
7 Cr 6c 14 N 6c 3.43 .
7 Cr 6c 15 N 6c 1.85 .
7 Cr 6c 16 N 6c 4.66 .
7 Cr 6c 17 N 6c 3.74 .
7 Cr 6c 18 N 6c 4.30 .
7 Cr 6c 19 N 6c 1.83 .
7 Cr 6c 20 N 6c 3.74 .
7 Cr 6c 21 N 6c 4.40 .
7 Cr 6c 22 N 6c 1.84 .
7 Cr 6c 23 N 6c 4.41 .
7 Cr 6c 24 N 6c 3.73 .
7 Cr 6c 25 N 2a 1.83 .
7 Cr 6c 26 N 2a 3.52 .
7 Cr 6c 27 N 2b 3.57 .
7 Cr 6c 28 N 2b 3.93 .
8 Cr 6c 9 Cr 6c 3.17 .
8 Cr 6c 10 Cr 6c 4.70 .
8 Cr 6c 11 Cr 6c 3.84 .
8 Cr 6c 12 Cr 6c 3.26 .
8 Cr 6c 13 N 6c 1.85 .
8 Cr 6c 14 N 6c 3.45 .
8 Cr 6c 15 N 6c 3.43 .
8 Cr 6c 16 N 6c 3.74 .
8 Cr 6c 17 N 6c 4.30 .
8 Cr 6c 18 N 6c 4.66 .
8 Cr 6c 19 N 6c 4.40 .
8 Cr 6c 20 N 6c 1.83 .
8 Cr 6c 21 N 6c 3.74 .
8 Cr 6c 22 N 6c 4.41 .
8 Cr 6c 23 N 6c 3.73 .
8 Cr 6c 24 N 6c 1.84 .
8 Cr 6c 25 N 2a 1.83 .
8 Cr 6c 26 N 2a 3.52 .
8 Cr 6c 27 N 2b 3.57 .
8 Cr 6c 28 N 2b 3.93 .
9 Cr 6c 10 Cr 6c 3.84 .
9 Cr 6c 11 Cr 6c 3.26 .
9 Cr 6c 12 Cr 6c 4.70 .
9 Cr 6c 13 N 6c 3.43 .
9 Cr 6c 14 N 6c 1.85 .
9 Cr 6c 15 N 6c 3.45 .
9 Cr 6c 16 N 6c 4.30 .
9 Cr 6c 17 N 6c 4.66 .
9 Cr 6c 18 N 6c 3.74 .
9 Cr 6c 19 N 6c 3.74 .
9 Cr 6c 20 N 6c 4.40 .
9 Cr 6c 21 N 6c 1.83 .
9 Cr 6c 22 N 6c 3.73 .
9 Cr 6c 23 N 6c 1.84 .
9 Cr 6c 24 N 6c 4.41 .
9 Cr 6c 25 N 2a 1.83 .
9 Cr 6c 26 N 2a 3.52 .
9 Cr 6c 27 N 2b 3.57 .
9 Cr 6c 28 N 2b 3.93 .
10 Cr 6c 11 Cr 6c 3.17 .
10 Cr 6c 12 Cr 6c 3.17 .
10 Cr 6c 13 N 6c 4.66 .
10 Cr 6c 14 N 6c 3.74 .
10 Cr 6c 15 N 6c 4.30 .
10 Cr 6c 16 N 6c 3.45 .
10 Cr 6c 17 N 6c 3.43 .
10 Cr 6c 18 N 6c 1.85 .
10 Cr 6c 19 N 6c 1.84 .
10 Cr 6c 20 N 6c 4.41 .
10 Cr 6c 21 N 6c 3.73 .
10 Cr 6c 22 N 6c 1.83 .
10 Cr 6c 23 N 6c 3.74 .
10 Cr 6c 24 N 6c 4.40 .
10 Cr 6c 25 N 2a 3.52 .
10 Cr 6c 26 N 2a 1.83 .
10 Cr 6c 27 N 2b 3.93 .
10 Cr 6c 28 N 2b 3.57 .
11 Cr 6c 12 Cr 6c 3.17 .
11 Cr 6c 13 N 6c 3.74 .
11 Cr 6c 14 N 6c 4.30 .
11 Cr 6c 15 N 6c 4.66 .
11 Cr 6c 16 N 6c 1.85 .
11 Cr 6c 17 N 6c 3.45 .
11 Cr 6c 18 N 6c 3.43 .
11 Cr 6c 19 N 6c 4.41 .
11 Cr 6c 20 N 6c 3.73 .
11 Cr 6c 21 N 6c 1.84 .
11 Cr 6c 22 N 6c 4.40 .
11 Cr 6c 23 N 6c 1.83 .
11 Cr 6c 24 N 6c 3.74 .
11 Cr 6c 25 N 2a 3.52 .
11 Cr 6c 26 N 2a 1.83 .
11 Cr 6c 27 N 2b 3.93 .
11 Cr 6c 28 N 2b 3.57 .
12 Cr 6c 13 N 6c 4.30 .
12 Cr 6c 14 N 6c 4.66 .
12 Cr 6c 15 N 6c 3.74 .
12 Cr 6c 16 N 6c 3.43 .
12 Cr 6c 17 N 6c 1.85 .
12 Cr 6c 18 N 6c 3.45 .
12 Cr 6c 19 N 6c 3.73 .
12 Cr 6c 20 N 6c 1.84 .
12 Cr 6c 21 N 6c 4.41 .
12 Cr 6c 22 N 6c 3.74 .
12 Cr 6c 23 N 6c 4.40 .
12 Cr 6c 24 N 6c 1.83 .
12 Cr 6c 25 N 2a 3.52 .
12 Cr 6c 26 N 2a 1.83 .
12 Cr 6c 27 N 2b 3.93 .
12 Cr 6c 28 N 2b 3.57 .
13 N 6c 14 N 6c 3.99 .
13 N 6c 15 N 6c 3.99 .
13 N 6c 16 N 6c 3.08 .
13 N 6c 17 N 6c 5.53 .
13 N 6c 18 N 6c 5.31 .
13 N 6c 19 N 6c 3.02 .
13 N 6c 20 N 6c 2.99 .
13 N 6c 21 N 6c 3.45 .
13 N 6c 22 N 6c 3.00 .
13 N 6c 23 N 6c 3.41 .
13 N 6c 24 N 6c 2.99 .
13 N 6c 25 N 2a 3.04 .
13 N 6c 26 N 2a 4.27 .
13 N 6c 27 N 2b 3.05 .
13 N 6c 28 N 2b 3.06 .
14 N 6c 15 N 6c 3.99 .
14 N 6c 16 N 6c 5.53 .
14 N 6c 17 N 6c 5.31 .
14 N 6c 18 N 6c 3.08 .
14 N 6c 19 N 6c 3.45 .
14 N 6c 20 N 6c 3.02 .
14 N 6c 21 N 6c 2.99 .
14 N 6c 22 N 6c 3.41 .
14 N 6c 23 N 6c 2.99 .
14 N 6c 24 N 6c 3.00 .
14 N 6c 25 N 2a 3.04 .
14 N 6c 26 N 2a 4.27 .
14 N 6c 27 N 2b 3.05 .
14 N 6c 28 N 2b 3.06 .
15 N 6c 16 N 6c 5.31 .
15 N 6c 17 N 6c 3.08 .
15 N 6c 18 N 6c 5.53 .
15 N 6c 19 N 6c 2.99 .
15 N 6c 20 N 6c 3.45 .
15 N 6c 21 N 6c 3.02 .
15 N 6c 22 N 6c 2.99 .
15 N 6c 23 N 6c 3.00 .
15 N 6c 24 N 6c 3.41 .
15 N 6c 25 N 2a 3.04 .
15 N 6c 26 N 2a 4.27 .
15 N 6c 27 N 2b 3.05 .
15 N 6c 28 N 2b 3.06 .
16 N 6c 17 N 6c 3.99 .
16 N 6c 18 N 6c 3.99 .
16 N 6c 19 N 6c 3.00 .
16 N 6c 20 N 6c 3.41 .
16 N 6c 21 N 6c 2.99 .
16 N 6c 22 N 6c 3.02 .
16 N 6c 23 N 6c 2.99 .
16 N 6c 24 N 6c 3.45 .
16 N 6c 25 N 2a 4.27 .
16 N 6c 26 N 2a 3.04 .
16 N 6c 27 N 2b 3.06 .
16 N 6c 28 N 2b 3.05 .
17 N 6c 18 N 6c 3.99 .
17 N 6c 19 N 6c 3.41 .
17 N 6c 20 N 6c 2.99 .
17 N 6c 21 N 6c 3.00 .
17 N 6c 22 N 6c 3.45 .
17 N 6c 23 N 6c 3.02 .
17 N 6c 24 N 6c 2.99 .
17 N 6c 25 N 2a 4.27 .
17 N 6c 26 N 2a 3.04 .
17 N 6c 27 N 2b 3.06 .
17 N 6c 28 N 2b 3.05 .
18 N 6c 19 N 6c 2.99 .
18 N 6c 20 N 6c 3.00 .
18 N 6c 21 N 6c 3.41 .
18 N 6c 22 N 6c 2.99 .
18 N 6c 23 N 6c 3.45 .
18 N 6c 24 N 6c 3.02 .
18 N 6c 25 N 2a 4.27 .
18 N 6c 26 N 2a 3.04 .
18 N 6c 27 N 2b 3.06 .
18 N 6c 28 N 2b 3.05 .
19 N 6c 20 N 6c 4.46 .
19 N 6c 21 N 6c 4.46 .
19 N 6c 22 N 6c 3.02 .
19 N 6c 23 N 6c 5.39 .
19 N 6c 24 N 6c 5.37 .
19 N 6c 25 N 2a 2.98 .
19 N 6c 26 N 2a 2.99 .
19 N 6c 27 N 2b 3.75 .
19 N 6c 28 N 2b 2.87 .
20 N 6c 21 N 6c 4.46 .
20 N 6c 22 N 6c 5.39 .
20 N 6c 23 N 6c 5.37 .
20 N 6c 24 N 6c 3.02 .
20 N 6c 25 N 2a 2.98 .
20 N 6c 26 N 2a 2.99 .
20 N 6c 27 N 2b 3.75 .
20 N 6c 28 N 2b 2.87 .
21 N 6c 22 N 6c 5.37 .
21 N 6c 23 N 6c 3.02 .
21 N 6c 24 N 6c 5.39 .
21 N 6c 25 N 2a 2.98 .
21 N 6c 26 N 2a 2.99 .
21 N 6c 27 N 2b 3.75 .
21 N 6c 28 N 2b 2.87 .
22 N 6c 23 N 6c 4.46 .
22 N 6c 24 N 6c 4.46 .
22 N 6c 25 N 2a 2.99 .
22 N 6c 26 N 2a 2.98 .
22 N 6c 27 N 2b 2.87 .
22 N 6c 28 N 2b 3.75 .
23 N 6c 24 N 6c 4.46 .
23 N 6c 25 N 2a 2.99 .
23 N 6c 26 N 2a 2.98 .
23 N 6c 27 N 2b 2.87 .
23 N 6c 28 N 2b 3.75 .
24 N 6c 25 N 2a 2.99 .
24 N 6c 26 N 2a 2.98 .
24 N 6c 27 N 2b 2.87 .
24 N 6c 28 N 2b 3.75 .
25 N 2a 26 N 2a 3.02 .
25 N 2a 27 N 2b 5.14 .
25 N 2a 28 N 2b 4.83 .
26 N 2a 27 N 2b 4.83 .
26 N 2a 28 N 2b 5.14 .
27 N 2b 28 N 2b 5.60 .
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-1014369
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