Material:

Cr3N4

ID:

MMD-3589

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)

7.6719

b (Å)

7.6719

c (Å)

6.6554

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

339.242

Density (g/cm3)

4.151

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-138.4 meV/atom

Formation energy above hull

316.5 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

23.95 μB/cell

Averaged magnetic moment

0.86 μB/atom

Magnetic polarization, Js = μ0Ms

0.82 T (= 652.5 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 0.463940 0.099942 0.269947 1.60 . .
2 Cr 6c 0.636002 0.536060 0.269947 1.60 . .
3 Cr 6c 0.900058 0.363998 0.269947 1.60 . .
4 Cr 6c 0.363998 0.900058 0.769947 1.60 . .
5 Cr 6c 0.099942 0.463940 0.769947 1.60 . .
6 Cr 6c 0.536060 0.636002 0.769947 1.60 . .
7 Cr 6c 0.196457 0.241449 0.515060 1.76 . .
8 Cr 6c 0.044992 0.803543 0.515060 1.76 . .
9 Cr 6c 0.758551 0.955008 0.515060 1.76 . .
10 Cr 6c 0.955008 0.758551 0.015060 1.76 . .
11 Cr 6c 0.241449 0.196457 0.015060 1.76 . .
12 Cr 6c 0.803543 0.044992 0.015060 1.76 . .
13 N 2a 0.000000 0.000000 0.363147 -0.06 . .
14 N 2a 0.000000 0.000000 0.863147 -0.06 . .
15 N 2a 0.000000 0.000000 0.669071 -0.06 . .
16 N 2a 0.000000 0.000000 0.169071 -0.06 . .
17 N 6c 0.322709 0.954491 0.502262 -0.12 . .
18 N 6c 0.631782 0.677291 0.502262 -0.12 . .
19 N 6c 0.045509 0.368218 0.502262 -0.12 . .
20 N 6c 0.368218 0.045509 0.002262 -0.12 . .
21 N 6c 0.954491 0.322709 0.002262 -0.12 . .
22 N 6c 0.677291 0.631782 0.002262 -0.12 . .
23 N 6c 0.383340 0.303417 0.285325 -0.08 . .
24 N 6c 0.920077 0.616660 0.285325 -0.08 . .
25 N 6c 0.696583 0.079923 0.285325 -0.08 . .
26 N 6c 0.079923 0.696583 0.785325 -0.08 . .
27 N 6c 0.303417 0.383340 0.785325 -0.08 . .
28 N 6c 0.616660 0.920077 0.785325 -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 6c 2 Cr 6c 2.92 .
1 Cr 6c 3 Cr 6c 2.92 .
1 Cr 6c 4 Cr 6c 3.58 .
1 Cr 6c 5 Cr 6c 5.39 .
1 Cr 6c 6 Cr 6c 5.10 .
1 Cr 6c 7 Cr 6c 3.21 .
1 Cr 6c 8 Cr 6c 3.29 .
1 Cr 6c 9 Cr 6c 3.39 .
1 Cr 6c 10 Cr 6c 3.84 .
1 Cr 6c 11 Cr 6c 2.76 .
1 Cr 6c 12 Cr 6c 3.31 .
1 Cr 6c 13 N 2a 3.30 .
1 Cr 6c 14 N 2a 4.23 .
1 Cr 6c 15 N 2a 4.19 .
1 Cr 6c 16 N 2a 3.31 .
1 Cr 6c 17 N 6c 1.90 .
1 Cr 6c 18 N 6c 4.24 .
1 Cr 6c 19 N 6c 4.17 .
1 Cr 6c 20 N 6c 1.89 .
1 Cr 6c 21 N 6c 3.72 .
1 Cr 6c 22 N 6c 3.98 .
1 Cr 6c 23 N 6c 1.95 .
1 Cr 6c 24 N 6c 3.75 .
1 Cr 6c 25 N 6c 1.87 .
1 Cr 6c 26 N 6c 4.42 .
1 Cr 6c 27 N 6c 4.40 .
1 Cr 6c 28 N 6c 3.91 .
2 Cr 6c 3 Cr 6c 2.92 .
2 Cr 6c 4 Cr 6c 5.39 .
2 Cr 6c 5 Cr 6c 5.10 .
2 Cr 6c 6 Cr 6c 3.58 .
2 Cr 6c 7 Cr 6c 3.39 .
2 Cr 6c 8 Cr 6c 3.21 .
2 Cr 6c 9 Cr 6c 3.29 .
2 Cr 6c 10 Cr 6c 2.76 .
2 Cr 6c 11 Cr 6c 3.31 .
2 Cr 6c 12 Cr 6c 3.84 .
2 Cr 6c 13 N 2a 3.30 .
2 Cr 6c 14 N 2a 4.23 .
2 Cr 6c 15 N 2a 4.19 .
2 Cr 6c 16 N 2a 3.31 .
2 Cr 6c 17 N 6c 4.17 .
2 Cr 6c 18 N 6c 1.90 .
2 Cr 6c 19 N 6c 4.24 .
2 Cr 6c 20 N 6c 3.72 .
2 Cr 6c 21 N 6c 3.98 .
2 Cr 6c 22 N 6c 1.89 .
2 Cr 6c 23 N 6c 1.87 .
2 Cr 6c 24 N 6c 1.95 .
2 Cr 6c 25 N 6c 3.75 .
2 Cr 6c 26 N 6c 4.40 .
2 Cr 6c 27 N 6c 3.91 .
2 Cr 6c 28 N 6c 4.42 .
3 Cr 6c 4 Cr 6c 5.10 .
3 Cr 6c 5 Cr 6c 3.58 .
3 Cr 6c 6 Cr 6c 5.39 .
3 Cr 6c 7 Cr 6c 3.29 .
3 Cr 6c 8 Cr 6c 3.39 .
3 Cr 6c 9 Cr 6c 3.21 .
3 Cr 6c 10 Cr 6c 3.31 .
3 Cr 6c 11 Cr 6c 3.84 .
3 Cr 6c 12 Cr 6c 2.76 .
3 Cr 6c 13 N 2a 3.30 .
3 Cr 6c 14 N 2a 4.23 .
3 Cr 6c 15 N 2a 4.19 .
3 Cr 6c 16 N 2a 3.31 .
3 Cr 6c 17 N 6c 4.24 .
3 Cr 6c 18 N 6c 4.17 .
3 Cr 6c 19 N 6c 1.90 .
3 Cr 6c 20 N 6c 3.98 .
3 Cr 6c 21 N 6c 1.89 .
3 Cr 6c 22 N 6c 3.72 .
3 Cr 6c 23 N 6c 3.75 .
3 Cr 6c 24 N 6c 1.87 .
3 Cr 6c 25 N 6c 1.95 .
3 Cr 6c 26 N 6c 3.91 .
3 Cr 6c 27 N 6c 4.42 .
3 Cr 6c 28 N 6c 4.40 .
4 Cr 6c 5 Cr 6c 2.92 .
4 Cr 6c 6 Cr 6c 2.92 .
4 Cr 6c 7 Cr 6c 3.84 .
4 Cr 6c 8 Cr 6c 2.76 .
4 Cr 6c 9 Cr 6c 3.31 .
4 Cr 6c 10 Cr 6c 3.21 .
4 Cr 6c 11 Cr 6c 3.29 .
4 Cr 6c 12 Cr 6c 3.39 .
4 Cr 6c 13 N 2a 4.23 .
4 Cr 6c 14 N 2a 3.30 .
4 Cr 6c 15 N 2a 3.31 .
4 Cr 6c 16 N 2a 4.19 .
4 Cr 6c 17 N 6c 1.89 .
4 Cr 6c 18 N 6c 3.72 .
4 Cr 6c 19 N 6c 3.98 .
4 Cr 6c 20 N 6c 1.90 .
4 Cr 6c 21 N 6c 4.24 .
4 Cr 6c 22 N 6c 4.17 .
4 Cr 6c 23 N 6c 4.42 .
4 Cr 6c 24 N 6c 4.40 .
4 Cr 6c 25 N 6c 3.91 .
4 Cr 6c 26 N 6c 1.95 .
4 Cr 6c 27 N 6c 3.75 .
4 Cr 6c 28 N 6c 1.87 .
5 Cr 6c 6 Cr 6c 2.92 .
5 Cr 6c 7 Cr 6c 2.76 .
5 Cr 6c 8 Cr 6c 3.31 .
5 Cr 6c 9 Cr 6c 3.84 .
5 Cr 6c 10 Cr 6c 3.39 .
5 Cr 6c 11 Cr 6c 3.21 .
5 Cr 6c 12 Cr 6c 3.29 .
5 Cr 6c 13 N 2a 4.23 .
5 Cr 6c 14 N 2a 3.30 .
5 Cr 6c 15 N 2a 3.31 .
5 Cr 6c 16 N 2a 4.19 .
5 Cr 6c 17 N 6c 3.72 .
5 Cr 6c 18 N 6c 3.98 .
5 Cr 6c 19 N 6c 1.89 .
5 Cr 6c 20 N 6c 4.17 .
5 Cr 6c 21 N 6c 1.90 .
5 Cr 6c 22 N 6c 4.24 .
5 Cr 6c 23 N 6c 4.40 .
5 Cr 6c 24 N 6c 3.91 .
5 Cr 6c 25 N 6c 4.42 .
5 Cr 6c 26 N 6c 1.87 .
5 Cr 6c 27 N 6c 1.95 .
5 Cr 6c 28 N 6c 3.75 .
6 Cr 6c 7 Cr 6c 3.31 .
6 Cr 6c 8 Cr 6c 3.84 .
6 Cr 6c 9 Cr 6c 2.76 .
6 Cr 6c 10 Cr 6c 3.29 .
6 Cr 6c 11 Cr 6c 3.39 .
6 Cr 6c 12 Cr 6c 3.21 .
6 Cr 6c 13 N 2a 4.23 .
6 Cr 6c 14 N 2a 3.30 .
6 Cr 6c 15 N 2a 3.31 .
6 Cr 6c 16 N 2a 4.19 .
6 Cr 6c 17 N 6c 3.98 .
6 Cr 6c 18 N 6c 1.89 .
6 Cr 6c 19 N 6c 3.72 .
6 Cr 6c 20 N 6c 4.24 .
6 Cr 6c 21 N 6c 4.17 .
6 Cr 6c 22 N 6c 1.90 .
6 Cr 6c 23 N 6c 3.91 .
6 Cr 6c 24 N 6c 4.42 .
6 Cr 6c 25 N 6c 4.40 .
6 Cr 6c 26 N 6c 3.75 .
6 Cr 6c 27 N 6c 1.87 .
6 Cr 6c 28 N 6c 1.95 .
7 Cr 6c 8 Cr 6c 2.96 .
7 Cr 6c 9 Cr 6c 2.96 .
7 Cr 6c 10 Cr 6c 4.62 .
7 Cr 6c 11 Cr 6c 3.38 .
7 Cr 6c 12 Cr 6c 4.23 .
7 Cr 6c 13 N 2a 1.98 .
7 Cr 6c 14 N 2a 2.88 .
7 Cr 6c 15 N 2a 1.99 .
7 Cr 6c 16 N 2a 2.87 .
7 Cr 6c 17 N 6c 2.82 .
7 Cr 6c 18 N 6c 3.34 .
7 Cr 6c 19 N 6c 1.85 .
7 Cr 6c 20 N 6c 4.06 .
7 Cr 6c 21 N 6c 3.94 .
7 Cr 6c 22 N 6c 4.69 .
7 Cr 6c 23 N 6c 1.98 .
7 Cr 6c 24 N 6c 4.43 .
7 Cr 6c 25 N 6c 3.72 .
7 Cr 6c 26 N 6c 4.22 .
7 Cr 6c 27 N 6c 2.05 .
7 Cr 6c 28 N 6c 4.26 .
8 Cr 6c 9 Cr 6c 2.96 .
8 Cr 6c 10 Cr 6c 3.38 .
8 Cr 6c 11 Cr 6c 4.23 .
8 Cr 6c 12 Cr 6c 4.62 .
8 Cr 6c 13 N 2a 1.98 .
8 Cr 6c 14 N 2a 2.88 .
8 Cr 6c 15 N 2a 1.99 .
8 Cr 6c 16 N 2a 2.87 .
8 Cr 6c 17 N 6c 1.85 .
8 Cr 6c 18 N 6c 2.82 .
8 Cr 6c 19 N 6c 3.34 .
8 Cr 6c 20 N 6c 3.94 .
8 Cr 6c 21 N 6c 4.69 .
8 Cr 6c 22 N 6c 4.06 .
8 Cr 6c 23 N 6c 3.72 .
8 Cr 6c 24 N 6c 1.98 .
8 Cr 6c 25 N 6c 4.43 .
8 Cr 6c 26 N 6c 2.05 .
8 Cr 6c 27 N 6c 4.26 .
8 Cr 6c 28 N 6c 4.22 .
9 Cr 6c 10 Cr 6c 4.23 .
9 Cr 6c 11 Cr 6c 4.62 .
9 Cr 6c 12 Cr 6c 3.38 .
9 Cr 6c 13 N 2a 1.98 .
9 Cr 6c 14 N 2a 2.88 .
9 Cr 6c 15 N 2a 1.99 .
9 Cr 6c 16 N 2a 2.87 .
9 Cr 6c 17 N 6c 3.34 .
9 Cr 6c 18 N 6c 1.85 .
9 Cr 6c 19 N 6c 2.82 .
9 Cr 6c 20 N 6c 4.69 .
9 Cr 6c 21 N 6c 4.06 .
9 Cr 6c 22 N 6c 3.94 .
9 Cr 6c 23 N 6c 4.43 .
9 Cr 6c 24 N 6c 3.72 .
9 Cr 6c 25 N 6c 1.98 .
9 Cr 6c 26 N 6c 4.26 .
9 Cr 6c 27 N 6c 4.22 .
9 Cr 6c 28 N 6c 2.05 .
10 Cr 6c 11 Cr 6c 2.96 .
10 Cr 6c 12 Cr 6c 2.96 .
10 Cr 6c 13 N 2a 2.88 .
10 Cr 6c 14 N 2a 1.98 .
10 Cr 6c 15 N 2a 2.87 .
10 Cr 6c 16 N 2a 1.99 .
10 Cr 6c 17 N 6c 4.06 .
10 Cr 6c 18 N 6c 3.94 .
10 Cr 6c 19 N 6c 4.69 .
10 Cr 6c 20 N 6c 2.82 .
10 Cr 6c 21 N 6c 3.34 .
10 Cr 6c 22 N 6c 1.85 .
10 Cr 6c 23 N 6c 4.22 .
10 Cr 6c 24 N 6c 2.05 .
10 Cr 6c 25 N 6c 4.26 .
10 Cr 6c 26 N 6c 1.98 .
10 Cr 6c 27 N 6c 4.43 .
10 Cr 6c 28 N 6c 3.72 .
11 Cr 6c 12 Cr 6c 2.96 .
11 Cr 6c 13 N 2a 2.88 .
11 Cr 6c 14 N 2a 1.98 .
11 Cr 6c 15 N 2a 2.87 .
11 Cr 6c 16 N 2a 1.99 .
11 Cr 6c 17 N 6c 3.94 .
11 Cr 6c 18 N 6c 4.69 .
11 Cr 6c 19 N 6c 4.06 .
11 Cr 6c 20 N 6c 1.85 .
11 Cr 6c 21 N 6c 2.82 .
11 Cr 6c 22 N 6c 3.34 .
11 Cr 6c 23 N 6c 2.05 .
11 Cr 6c 24 N 6c 4.26 .
11 Cr 6c 25 N 6c 4.22 .
11 Cr 6c 26 N 6c 3.72 .
11 Cr 6c 27 N 6c 1.98 .
11 Cr 6c 28 N 6c 4.43 .
12 Cr 6c 13 N 2a 2.88 .
12 Cr 6c 14 N 2a 1.98 .
12 Cr 6c 15 N 2a 2.87 .
12 Cr 6c 16 N 2a 1.99 .
12 Cr 6c 17 N 6c 4.69 .
12 Cr 6c 18 N 6c 4.06 .
12 Cr 6c 19 N 6c 3.94 .
12 Cr 6c 20 N 6c 3.34 .
12 Cr 6c 21 N 6c 1.85 .
12 Cr 6c 22 N 6c 2.82 .
12 Cr 6c 23 N 6c 4.26 .
12 Cr 6c 24 N 6c 4.22 .
12 Cr 6c 25 N 6c 2.05 .
12 Cr 6c 26 N 6c 4.43 .
12 Cr 6c 27 N 6c 3.72 .
12 Cr 6c 28 N 6c 1.98 .
13 N 2a 14 N 2a 3.33 .
13 N 2a 15 N 2a 2.04 .
13 N 2a 16 N 2a 1.29 .
13 N 2a 17 N 6c 2.82 .
13 N 2a 18 N 6c 2.82 .
13 N 2a 19 N 6c 2.82 .
13 N 2a 20 N 6c 3.59 .
13 N 2a 21 N 6c 3.59 .
13 N 2a 22 N 6c 3.59 .
13 N 2a 23 N 6c 2.74 .
13 N 2a 24 N 6c 2.74 .
13 N 2a 25 N 6c 2.74 .
13 N 2a 26 N 6c 3.89 .
13 N 2a 27 N 6c 3.89 .
13 N 2a 28 N 6c 3.89 .
14 N 2a 15 N 2a 1.29 .
14 N 2a 16 N 2a 2.04 .
14 N 2a 17 N 6c 3.59 .
14 N 2a 18 N 6c 3.59 .
14 N 2a 19 N 6c 3.59 .
14 N 2a 20 N 6c 2.82 .
14 N 2a 21 N 6c 2.82 .
14 N 2a 22 N 6c 2.82 .
14 N 2a 23 N 6c 3.89 .
14 N 2a 24 N 6c 3.89 .
14 N 2a 25 N 6c 3.89 .
14 N 2a 26 N 6c 2.74 .
14 N 2a 27 N 6c 2.74 .
14 N 2a 28 N 6c 2.74 .
15 N 2a 16 N 2a 3.33 .
15 N 2a 17 N 6c 2.89 .
15 N 2a 18 N 6c 2.89 .
15 N 2a 19 N 6c 2.89 .
15 N 2a 20 N 6c 3.47 .
15 N 2a 21 N 6c 3.47 .
15 N 2a 22 N 6c 3.47 .
15 N 2a 23 N 6c 3.71 .
15 N 2a 24 N 6c 3.71 .
15 N 2a 25 N 6c 3.71 .
15 N 2a 26 N 6c 2.80 .
15 N 2a 27 N 6c 2.80 .
15 N 2a 28 N 6c 2.80 .
16 N 2a 17 N 6c 3.47 .
16 N 2a 18 N 6c 3.47 .
16 N 2a 19 N 6c 3.47 .
16 N 2a 20 N 6c 2.89 .
16 N 2a 21 N 6c 2.89 .
16 N 2a 22 N 6c 2.89 .
16 N 2a 23 N 6c 2.80 .
16 N 2a 24 N 6c 2.80 .
16 N 2a 25 N 6c 2.80 .
16 N 2a 26 N 6c 3.71 .
16 N 2a 27 N 6c 3.71 .
16 N 2a 28 N 6c 3.71 .
17 N 6c 18 N 6c 3.90 .
17 N 6c 19 N 6c 3.90 .
17 N 6c 20 N 6c 3.38 .
17 N 6c 21 N 6c 5.37 .
17 N 6c 22 N 6c 5.43 .
17 N 6c 23 N 6c 2.87 .
17 N 6c 24 N 6c 3.22 .
17 N 6c 25 N 6c 2.91 .
17 N 6c 26 N 6c 2.69 .
17 N 6c 27 N 6c 3.86 .
17 N 6c 28 N 6c 3.05 .
18 N 6c 19 N 6c 3.90 .
18 N 6c 20 N 6c 5.37 .
18 N 6c 21 N 6c 5.43 .
18 N 6c 22 N 6c 3.38 .
18 N 6c 23 N 6c 2.91 .
18 N 6c 24 N 6c 2.87 .
18 N 6c 25 N 6c 3.22 .
18 N 6c 26 N 6c 3.86 .
18 N 6c 27 N 6c 3.05 .
18 N 6c 28 N 6c 2.69 .
19 N 6c 20 N 6c 5.43 .
19 N 6c 21 N 6c 3.38 .
19 N 6c 22 N 6c 5.37 .
19 N 6c 23 N 6c 3.22 .
19 N 6c 24 N 6c 2.91 .
19 N 6c 25 N 6c 2.87 .
19 N 6c 26 N 6c 3.05 .
19 N 6c 27 N 6c 2.69 .
19 N 6c 28 N 6c 3.86 .
20 N 6c 21 N 6c 3.90 .
20 N 6c 22 N 6c 3.90 .
20 N 6c 23 N 6c 2.69 .
20 N 6c 24 N 6c 3.86 .
20 N 6c 25 N 6c 3.05 .
20 N 6c 26 N 6c 2.87 .
20 N 6c 27 N 6c 3.22 .
20 N 6c 28 N 6c 2.91 .
21 N 6c 22 N 6c 3.90 .
21 N 6c 23 N 6c 3.86 .
21 N 6c 24 N 6c 3.05 .
21 N 6c 25 N 6c 2.69 .
21 N 6c 26 N 6c 2.91 .
21 N 6c 27 N 6c 2.87 .
21 N 6c 28 N 6c 3.22 .
22 N 6c 23 N 6c 3.05 .
22 N 6c 24 N 6c 2.69 .
22 N 6c 25 N 6c 3.86 .
22 N 6c 26 N 6c 3.22 .
22 N 6c 27 N 6c 2.91 .
22 N 6c 28 N 6c 2.87 .
23 N 6c 24 N 6c 3.58 .
23 N 6c 25 N 6c 3.58 .
23 N 6c 26 N 6c 5.23 .
23 N 6c 27 N 6c 3.49 .
23 N 6c 28 N 6c 5.31 .
24 N 6c 25 N 6c 3.58 .
24 N 6c 26 N 6c 3.49 .
24 N 6c 27 N 6c 5.31 .
24 N 6c 28 N 6c 5.23 .
25 N 6c 26 N 6c 5.31 .
25 N 6c 27 N 6c 5.23 .
25 N 6c 28 N 6c 3.49 .
26 N 6c 27 N 6c 3.58 .
26 N 6c 28 N 6c 3.58 .
27 N 6c 28 N 6c 3.58 .
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-1015065
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