Material:

Cr3N4

ID:

MMD-3573

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

6

Structure search

MP

Lattice parameters:

a (Å)

9.9484

b (Å)

5.8924

c (Å)

4.8121

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

282.087

Density (g/cm3)

4.992

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-321.2 meV/atom

Formation energy above hull

133.6 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

23.42 μB/cell

Averaged magnetic moment

0.84 μB/atom

Magnetic polarization, Js = μ0Ms

0.97 T (= 771.9 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 4a 0.000000 0.500000 0.000000 1.86 . .
2 Cr 4a 0.500000 0.000000 0.500000 1.86 . .
3 Cr 4a 0.000000 0.000000 0.000000 1.86 . .
4 Cr 4a 0.500000 0.500000 0.500000 1.86 . .
5 Cr 4c 0.010368 0.750000 0.261837 2.04 . .
6 Cr 4c 0.489632 0.750000 0.761837 2.04 . .
7 Cr 4c 0.989632 0.250000 0.738163 2.04 . .
8 Cr 4c 0.510368 0.250000 0.238163 2.04 . .
9 Cr 4c 0.585534 0.750000 0.091213 0.63 . .
10 Cr 4c 0.914466 0.750000 0.591213 0.63 . .
11 Cr 4c 0.414466 0.250000 0.908787 0.63 . .
12 Cr 4c 0.085534 0.250000 0.408787 0.63 . .
13 N 4c 0.220676 0.750000 0.085322 -0.08 . .
14 N 4c 0.279324 0.750000 0.585322 -0.08 . .
15 N 4c 0.779324 0.250000 0.914678 -0.08 . .
16 N 4c 0.720676 0.250000 0.414678 -0.08 . .
17 N 4c 0.755701 0.750000 0.429074 -0.07 . .
18 N 4c 0.744299 0.750000 0.929074 -0.07 . .
19 N 4c 0.244299 0.250000 0.570926 -0.07 . .
20 N 4c 0.255701 0.250000 0.070926 -0.07 . .
21 N 8d 0.749645 0.514161 0.167182 -0.07 . .
22 N 8d 0.750355 0.985839 0.667182 -0.07 . .
23 N 8d 0.250355 0.014161 0.832818 -0.07 . .
24 N 8d 0.249645 0.485839 0.332818 -0.07 . .
25 N 8d 0.250355 0.485839 0.832818 -0.07 . .
26 N 8d 0.249645 0.014161 0.332818 -0.07 . .
27 N 8d 0.749645 0.985839 0.167182 -0.07 . .
28 N 8d 0.750355 0.514161 0.667182 -0.07 . .
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 4a 2 Cr 4a 6.26 .
1 Cr 4a 3 Cr 4a 2.95 .
1 Cr 4a 4 Cr 4a 5.53 .
1 Cr 4a 5 Cr 4c 1.94 .
1 Cr 4a 6 Cr 4c 5.22 .
1 Cr 4a 7 Cr 4c 1.94 .
1 Cr 4a 8 Cr 4c 5.22 .
1 Cr 4a 9 Cr 4c 4.40 .
1 Cr 4a 10 Cr 4c 2.60 .
1 Cr 4a 11 Cr 4c 4.40 .
1 Cr 4a 12 Cr 4c 2.60 .
1 Cr 4a 13 N 4c 2.68 .
1 Cr 4a 14 N 4c 3.72 .
1 Cr 4a 15 N 4c 2.68 .
1 Cr 4a 16 N 4c 3.72 .
1 Cr 4a 17 N 4c 3.51 .
1 Cr 4a 18 N 4c 2.96 .
1 Cr 4a 19 N 4c 3.51 .
1 Cr 4a 20 N 4c 2.96 .
1 Cr 4a 21 N 8d 2.62 .
1 Cr 4a 22 N 8d 4.11 .
1 Cr 4a 23 N 8d 3.88 .
1 Cr 4a 24 N 8d 2.96 .
1 Cr 4a 25 N 8d 2.62 .
1 Cr 4a 26 N 8d 4.11 .
1 Cr 4a 27 N 8d 3.88 .
1 Cr 4a 28 N 8d 2.96 .
2 Cr 4a 3 Cr 4a 5.53 .
2 Cr 4a 4 Cr 4a 2.95 .
2 Cr 4a 5 Cr 4c 5.22 .
2 Cr 4a 6 Cr 4c 1.94 .
2 Cr 4a 7 Cr 4c 5.22 .
2 Cr 4a 8 Cr 4c 1.94 .
2 Cr 4a 9 Cr 4c 2.60 .
2 Cr 4a 10 Cr 4c 4.40 .
2 Cr 4a 11 Cr 4c 2.60 .
2 Cr 4a 12 Cr 4c 4.40 .
2 Cr 4a 13 N 4c 3.72 .
2 Cr 4a 14 N 4c 2.68 .
2 Cr 4a 15 N 4c 3.72 .
2 Cr 4a 16 N 4c 2.68 .
2 Cr 4a 17 N 4c 2.96 .
2 Cr 4a 18 N 4c 3.51 .
2 Cr 4a 19 N 4c 2.96 .
2 Cr 4a 20 N 4c 3.51 .
2 Cr 4a 21 N 8d 4.11 .
2 Cr 4a 22 N 8d 2.62 .
2 Cr 4a 23 N 8d 2.96 .
2 Cr 4a 24 N 8d 3.88 .
2 Cr 4a 25 N 8d 4.11 .
2 Cr 4a 26 N 8d 2.62 .
2 Cr 4a 27 N 8d 2.96 .
2 Cr 4a 28 N 8d 3.88 .
3 Cr 4a 4 Cr 4a 6.26 .
3 Cr 4a 5 Cr 4c 1.94 .
3 Cr 4a 6 Cr 4c 5.22 .
3 Cr 4a 7 Cr 4c 1.94 .
3 Cr 4a 8 Cr 4c 5.22 .
3 Cr 4a 9 Cr 4c 4.40 .
3 Cr 4a 10 Cr 4c 2.60 .
3 Cr 4a 11 Cr 4c 4.40 .
3 Cr 4a 12 Cr 4c 2.60 .
3 Cr 4a 13 N 4c 2.68 .
3 Cr 4a 14 N 4c 3.72 .
3 Cr 4a 15 N 4c 2.68 .
3 Cr 4a 16 N 4c 3.72 .
3 Cr 4a 17 N 4c 3.51 .
3 Cr 4a 18 N 4c 2.96 .
3 Cr 4a 19 N 4c 3.51 .
3 Cr 4a 20 N 4c 2.96 .
3 Cr 4a 21 N 8d 3.88 .
3 Cr 4a 22 N 8d 2.96 .
3 Cr 4a 23 N 8d 2.62 .
3 Cr 4a 24 N 8d 4.11 .
3 Cr 4a 25 N 8d 3.88 .
3 Cr 4a 26 N 8d 2.96 .
3 Cr 4a 27 N 8d 2.62 .
3 Cr 4a 28 N 8d 4.11 .
4 Cr 4a 5 Cr 4c 5.22 .
4 Cr 4a 6 Cr 4c 1.94 .
4 Cr 4a 7 Cr 4c 5.22 .
4 Cr 4a 8 Cr 4c 1.94 .
4 Cr 4a 9 Cr 4c 2.60 .
4 Cr 4a 10 Cr 4c 4.40 .
4 Cr 4a 11 Cr 4c 2.60 .
4 Cr 4a 12 Cr 4c 4.40 .
4 Cr 4a 13 N 4c 3.72 .
4 Cr 4a 14 N 4c 2.68 .
4 Cr 4a 15 N 4c 3.72 .
4 Cr 4a 16 N 4c 2.68 .
4 Cr 4a 17 N 4c 2.96 .
4 Cr 4a 18 N 4c 3.51 .
4 Cr 4a 19 N 4c 2.96 .
4 Cr 4a 20 N 4c 3.51 .
4 Cr 4a 21 N 8d 2.96 .
4 Cr 4a 22 N 8d 3.88 .
4 Cr 4a 23 N 8d 4.11 .
4 Cr 4a 24 N 8d 2.62 .
4 Cr 4a 25 N 8d 2.96 .
4 Cr 4a 26 N 8d 3.88 .
4 Cr 4a 27 N 8d 4.11 .
4 Cr 4a 28 N 8d 2.62 .
5 Cr 4c 6 Cr 4c 5.34 .
5 Cr 4c 7 Cr 4c 3.74 .
5 Cr 4c 8 Cr 4c 5.78 .
5 Cr 4c 9 Cr 4c 4.31 .
5 Cr 4c 10 Cr 4c 1.85 .
5 Cr 4c 11 Cr 4c 5.27 .
5 Cr 4c 12 Cr 4c 3.12 .
5 Cr 4c 13 N 4c 2.26 .
5 Cr 4c 14 N 4c 3.10 .
5 Cr 4c 15 N 4c 4.09 .
5 Cr 4c 16 N 4c 4.19 .
5 Cr 4c 17 N 4c 2.66 .
5 Cr 4c 18 N 4c 3.09 .
5 Cr 4c 19 N 4c 4.04 .
5 Cr 4c 20 N 4c 3.93 .
5 Cr 4c 21 N 8d 2.98 .
5 Cr 4c 22 N 8d 3.53 .
5 Cr 4c 23 N 8d 3.52 .
5 Cr 4c 24 N 8d 2.86 .
5 Cr 4c 25 N 8d 3.52 .
5 Cr 4c 26 N 8d 2.86 .
5 Cr 4c 27 N 8d 2.98 .
5 Cr 4c 28 N 8d 3.53 .
6 Cr 4c 7 Cr 4c 5.78 .
6 Cr 4c 8 Cr 4c 3.74 .
6 Cr 4c 9 Cr 4c 1.85 .
6 Cr 4c 10 Cr 4c 4.31 .
6 Cr 4c 11 Cr 4c 3.12 .
6 Cr 4c 12 Cr 4c 5.27 .
6 Cr 4c 13 N 4c 3.10 .
6 Cr 4c 14 N 4c 2.26 .
6 Cr 4c 15 N 4c 4.19 .
6 Cr 4c 16 N 4c 4.09 .
6 Cr 4c 17 N 4c 3.09 .
6 Cr 4c 18 N 4c 2.66 .
6 Cr 4c 19 N 4c 3.93 .
6 Cr 4c 20 N 4c 4.04 .
6 Cr 4c 21 N 8d 3.53 .
6 Cr 4c 22 N 8d 2.98 .
6 Cr 4c 23 N 8d 2.86 .
6 Cr 4c 24 N 8d 3.52 .
6 Cr 4c 25 N 8d 2.86 .
6 Cr 4c 26 N 8d 3.52 .
6 Cr 4c 27 N 8d 3.53 .
6 Cr 4c 28 N 8d 2.98 .
7 Cr 4c 8 Cr 4c 5.34 .
7 Cr 4c 9 Cr 4c 5.27 .
7 Cr 4c 10 Cr 4c 3.12 .
7 Cr 4c 11 Cr 4c 4.31 .
7 Cr 4c 12 Cr 4c 1.85 .
7 Cr 4c 13 N 4c 4.09 .
7 Cr 4c 14 N 4c 4.19 .
7 Cr 4c 15 N 4c 2.26 .
7 Cr 4c 16 N 4c 3.10 .
7 Cr 4c 17 N 4c 4.04 .
7 Cr 4c 18 N 4c 3.93 .
7 Cr 4c 19 N 4c 2.66 .
7 Cr 4c 20 N 4c 3.09 .
7 Cr 4c 21 N 8d 3.52 .
7 Cr 4c 22 N 8d 2.86 .
7 Cr 4c 23 N 8d 2.98 .
7 Cr 4c 24 N 8d 3.53 .
7 Cr 4c 25 N 8d 2.98 .
7 Cr 4c 26 N 8d 3.53 .
7 Cr 4c 27 N 8d 3.52 .
7 Cr 4c 28 N 8d 2.86 .
8 Cr 4c 9 Cr 4c 3.12 .
8 Cr 4c 10 Cr 4c 5.27 .
8 Cr 4c 11 Cr 4c 1.85 .
8 Cr 4c 12 Cr 4c 4.31 .
8 Cr 4c 13 N 4c 4.19 .
8 Cr 4c 14 N 4c 4.09 .
8 Cr 4c 15 N 4c 3.10 .
8 Cr 4c 16 N 4c 2.26 .
8 Cr 4c 17 N 4c 3.93 .
8 Cr 4c 18 N 4c 4.04 .
8 Cr 4c 19 N 4c 3.09 .
8 Cr 4c 20 N 4c 2.66 .
8 Cr 4c 21 N 8d 2.86 .
8 Cr 4c 22 N 8d 3.52 .
8 Cr 4c 23 N 8d 3.53 .
8 Cr 4c 24 N 8d 2.98 .
8 Cr 4c 25 N 8d 3.53 .
8 Cr 4c 26 N 8d 2.98 .
8 Cr 4c 27 N 8d 2.86 .
8 Cr 4c 28 N 8d 3.52 .
9 Cr 4c 10 Cr 4c 4.06 .
9 Cr 4c 11 Cr 4c 3.51 .
9 Cr 4c 12 Cr 4c 5.98 .
9 Cr 4c 13 N 4c 3.63 .
9 Cr 4c 14 N 4c 3.86 .
9 Cr 4c 15 N 4c 3.62 .
9 Cr 4c 16 N 4c 3.59 .
9 Cr 4c 17 N 4c 2.35 .
9 Cr 4c 18 N 4c 1.76 .
9 Cr 4c 19 N 4c 5.05 .
9 Cr 4c 20 N 4c 4.41 .
9 Cr 4c 21 N 8d 2.17 .
9 Cr 4c 22 N 8d 2.96 .
9 Cr 4c 23 N 8d 3.88 .
9 Cr 4c 24 N 8d 3.87 .
9 Cr 4c 25 N 8d 3.88 .
9 Cr 4c 26 N 8d 3.87 .
9 Cr 4c 27 N 8d 2.17 .
9 Cr 4c 28 N 8d 2.96 .
10 Cr 4c 11 Cr 4c 5.98 .
10 Cr 4c 12 Cr 4c 3.51 .
10 Cr 4c 13 N 4c 3.86 .
10 Cr 4c 14 N 4c 3.63 .
10 Cr 4c 15 N 4c 3.59 .
10 Cr 4c 16 N 4c 3.62 .
10 Cr 4c 17 N 4c 1.76 .
10 Cr 4c 18 N 4c 2.35 .
10 Cr 4c 19 N 4c 4.41 .
10 Cr 4c 20 N 4c 5.05 .
10 Cr 4c 21 N 8d 2.96 .
10 Cr 4c 22 N 8d 2.17 .
10 Cr 4c 23 N 8d 3.87 .
10 Cr 4c 24 N 8d 3.88 .
10 Cr 4c 25 N 8d 3.87 .
10 Cr 4c 26 N 8d 3.88 .
10 Cr 4c 27 N 8d 2.96 .
10 Cr 4c 28 N 8d 2.17 .
11 Cr 4c 12 Cr 4c 4.06 .
11 Cr 4c 13 N 4c 3.62 .
11 Cr 4c 14 N 4c 3.59 .
11 Cr 4c 15 N 4c 3.63 .
11 Cr 4c 16 N 4c 3.86 .
11 Cr 4c 17 N 4c 5.05 .
11 Cr 4c 18 N 4c 4.41 .
11 Cr 4c 19 N 4c 2.35 .
11 Cr 4c 20 N 4c 1.76 .
11 Cr 4c 21 N 8d 3.88 .
11 Cr 4c 22 N 8d 3.87 .
11 Cr 4c 23 N 8d 2.17 .
11 Cr 4c 24 N 8d 2.96 .
11 Cr 4c 25 N 8d 2.17 .
11 Cr 4c 26 N 8d 2.96 .
11 Cr 4c 27 N 8d 3.88 .
11 Cr 4c 28 N 8d 3.87 .
12 Cr 4c 13 N 4c 3.59 .
12 Cr 4c 14 N 4c 3.62 .
12 Cr 4c 15 N 4c 3.86 .
12 Cr 4c 16 N 4c 3.63 .
12 Cr 4c 17 N 4c 4.41 .
12 Cr 4c 18 N 4c 5.05 .
12 Cr 4c 19 N 4c 1.76 .
12 Cr 4c 20 N 4c 2.35 .
12 Cr 4c 21 N 8d 3.87 .
12 Cr 4c 22 N 8d 3.88 .
12 Cr 4c 23 N 8d 2.96 .
12 Cr 4c 24 N 8d 2.17 .
12 Cr 4c 25 N 8d 2.96 .
12 Cr 4c 26 N 8d 2.17 .
12 Cr 4c 27 N 8d 3.87 .
12 Cr 4c 28 N 8d 3.88 .
13 N 4c 14 N 4c 2.48 .
13 N 4c 15 N 4c 5.35 .
13 N 4c 16 N 4c 5.99 .
13 N 4c 17 N 4c 4.91 .
13 N 4c 18 N 4c 4.80 .
13 N 4c 19 N 4c 3.77 .
13 N 4c 20 N 4c 2.97 .
13 N 4c 21 N 8d 4.90 .
13 N 4c 22 N 8d 5.28 .
13 N 4c 23 N 8d 2.00 .
13 N 4c 24 N 8d 1.98 .
13 N 4c 25 N 8d 2.00 .
13 N 4c 26 N 8d 1.98 .
13 N 4c 27 N 8d 4.90 .
13 N 4c 28 N 8d 5.28 .
14 N 4c 15 N 4c 5.99 .
14 N 4c 16 N 4c 5.35 .
14 N 4c 17 N 4c 4.80 .
14 N 4c 18 N 4c 4.91 .
14 N 4c 19 N 4c 2.97 .
14 N 4c 20 N 4c 3.77 .
14 N 4c 21 N 8d 5.28 .
14 N 4c 22 N 8d 4.90 .
14 N 4c 23 N 8d 1.98 .
14 N 4c 24 N 8d 2.00 .
14 N 4c 25 N 8d 1.98 .
14 N 4c 26 N 8d 2.00 .
14 N 4c 27 N 8d 5.28 .
14 N 4c 28 N 8d 4.90 .
15 N 4c 16 N 4c 2.48 .
15 N 4c 17 N 4c 3.77 .
15 N 4c 18 N 4c 2.97 .
15 N 4c 19 N 4c 4.91 .
15 N 4c 20 N 4c 4.80 .
15 N 4c 21 N 8d 2.00 .
15 N 4c 22 N 8d 1.98 .
15 N 4c 23 N 8d 4.90 .
15 N 4c 24 N 8d 5.28 .
15 N 4c 25 N 8d 4.90 .
15 N 4c 26 N 8d 5.28 .
15 N 4c 27 N 8d 2.00 .
15 N 4c 28 N 8d 1.98 .
16 N 4c 17 N 4c 2.97 .
16 N 4c 18 N 4c 3.77 .
16 N 4c 19 N 4c 4.80 .
16 N 4c 20 N 4c 4.91 .
16 N 4c 21 N 8d 1.98 .
16 N 4c 22 N 8d 2.00 .
16 N 4c 23 N 8d 5.28 .
16 N 4c 24 N 8d 4.90 .
16 N 4c 25 N 8d 5.28 .
16 N 4c 26 N 8d 4.90 .
16 N 4c 27 N 8d 1.98 .
16 N 4c 28 N 8d 2.00 .
17 N 4c 18 N 4c 2.41 .
17 N 4c 19 N 4c 5.72 .
17 N 4c 20 N 4c 6.03 .
17 N 4c 21 N 8d 1.88 .
17 N 4c 22 N 8d 1.80 .
17 N 4c 23 N 8d 5.51 .
17 N 4c 24 N 8d 5.18 .
17 N 4c 25 N 8d 5.51 .
17 N 4c 26 N 8d 5.18 .
17 N 4c 27 N 8d 1.88 .
17 N 4c 28 N 8d 1.80 .
18 N 4c 19 N 4c 6.03 .
18 N 4c 20 N 4c 5.72 .
18 N 4c 21 N 8d 1.80 .
18 N 4c 22 N 8d 1.88 .
18 N 4c 23 N 8d 5.18 .
18 N 4c 24 N 8d 5.51 .
18 N 4c 25 N 8d 5.18 .
18 N 4c 26 N 8d 5.51 .
18 N 4c 27 N 8d 1.80 .
18 N 4c 28 N 8d 1.88 .
19 N 4c 20 N 4c 2.41 .
19 N 4c 21 N 8d 5.51 .
19 N 4c 22 N 8d 5.18 .
19 N 4c 23 N 8d 1.88 .
19 N 4c 24 N 8d 1.80 .
19 N 4c 25 N 8d 1.88 .
19 N 4c 26 N 8d 1.80 .
19 N 4c 27 N 8d 5.51 .
19 N 4c 28 N 8d 5.18 .
20 N 4c 21 N 8d 5.18 .
20 N 4c 22 N 8d 5.51 .
20 N 4c 23 N 8d 1.80 .
20 N 4c 24 N 8d 1.88 .
20 N 4c 25 N 8d 1.80 .
20 N 4c 26 N 8d 1.88 .
20 N 4c 27 N 8d 5.18 .
20 N 4c 28 N 8d 5.51 .
21 N 8d 22 N 8d 3.68 .
21 N 8d 23 N 8d 6.00 .
21 N 8d 24 N 8d 5.04 .
21 N 8d 25 N 8d 5.22 .
21 N 8d 26 N 8d 5.84 .
21 N 8d 27 N 8d 2.78 .
21 N 8d 28 N 8d 2.41 .
22 N 8d 23 N 8d 5.04 .
22 N 8d 24 N 8d 6.00 .
22 N 8d 25 N 8d 5.84 .
22 N 8d 26 N 8d 5.22 .
22 N 8d 27 N 8d 2.41 .
22 N 8d 28 N 8d 2.78 .
23 N 8d 24 N 8d 3.68 .
23 N 8d 25 N 8d 2.78 .
23 N 8d 26 N 8d 2.41 .
23 N 8d 27 N 8d 5.22 .
23 N 8d 28 N 8d 5.84 .
24 N 8d 25 N 8d 2.41 .
24 N 8d 26 N 8d 2.78 .
24 N 8d 27 N 8d 5.84 .
24 N 8d 28 N 8d 5.22 .
25 N 8d 26 N 8d 3.68 .
25 N 8d 27 N 8d 6.00 .
25 N 8d 28 N 8d 5.04 .
26 N 8d 27 N 8d 5.04 .
26 N 8d 28 N 8d 6.00 .
27 N 8d 28 N 8d 3.68 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1014358
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: