Material:

Cr(CoN)3

ID:

MMD-1900

Explore database:

Compounds with the same formula: Cr(CoN)3 (1 entry found)
Compounds with the same elements: Cr-Co-N (5 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

mmm

Structure data:

Normalized formula

Cr(CoN)3

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

5

Structure search

MP

Lattice parameters:

a (Å)

6.3019

b (Å)

11.1369

c (Å)

3.8762

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

272.047

Density (g/cm3)

6.612

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

79.6 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Cr(CoN)3

1 entry found

Compounds with the same elements: Cr-Co-N

5 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 4d 0.500000 0.831538 0.750000 0.00 . .
2 Cr 4d 0.000000 0.668462 0.250000 -0.00 . .
3 Cr 4d 0.000000 0.331538 0.750000 -0.00 . .
4 Cr 4d 0.500000 0.168462 0.250000 0.00 . .
5 Co 8h 0.271426 0.910690 0.250000 -0.00 . .
6 Co 8h 0.728574 0.910690 0.250000 -0.00 . .
7 Co 8h 0.500000 0.679632 0.250000 0.01 . .
8 Co 8h 0.228574 0.589310 0.750000 -0.00 . .
9 Co 8h 0.771426 0.589310 0.750000 -0.00 . .
10 Co 8h 0.000000 0.820368 0.750000 0.00 . .
11 Co 8h 0.771426 0.410690 0.250000 -0.00 . .
12 Co 8h 0.228574 0.410690 0.250000 -0.00 . .
13 Co 4h 0.000000 0.179632 0.250000 0.00 . .
14 Co 4h 0.728574 0.089310 0.750000 -0.00 . .
15 Co 4h 0.271426 0.089310 0.750000 -0.00 . .
16 Co 4h 0.500000 0.320368 0.750000 0.01 . .
17 N 8h 0.255750 0.915115 0.750000 -0.00 . .
18 N 8h 0.744250 0.915115 0.750000 -0.00 . .
19 N 8h 0.500000 0.669383 0.750000 0.00 . .
20 N 8h 0.244250 0.584885 0.250000 0.00 . .
21 N 8h 0.755750 0.584885 0.250000 0.00 . .
22 N 8h 0.000000 0.830617 0.250000 0.00 . .
23 N 8h 0.755750 0.415115 0.750000 0.00 . .
24 N 8h 0.244250 0.415115 0.750000 0.00 . .
25 N 4h 0.000000 0.169383 0.750000 0.00 . .
26 N 4h 0.744250 0.084885 0.250000 -0.00 . .
27 N 4h 0.255750 0.084885 0.250000 -0.00 . .
28 N 4h 0.500000 0.330617 0.250000 0.00 . .
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 4d 2 Cr 4d 4.12 .
1 Cr 4d 3 Cr 4d 6.40 .
1 Cr 4d 4 Cr 4d 4.22 .
1 Cr 4d 5 Co 8h 2.57 .
1 Cr 4d 6 Co 8h 2.57 .
1 Cr 4d 7 Co 8h 2.57 .
1 Cr 4d 8 Co 8h 3.19 .
1 Cr 4d 9 Co 8h 3.19 .
1 Cr 4d 10 Co 8h 3.15 .
1 Cr 4d 11 Co 8h 5.35 .
1 Cr 4d 12 Co 8h 5.35 .
1 Cr 4d 13 Co 4h 5.36 .
1 Cr 4d 14 Co 4h 3.21 .
1 Cr 4d 15 Co 4h 3.21 .
1 Cr 4d 16 Co 4h 5.44 .
1 Cr 4d 17 N 8h 1.80 .
1 Cr 4d 18 N 8h 1.80 .
1 Cr 4d 19 N 8h 1.81 .
1 Cr 4d 20 N 8h 3.73 .
1 Cr 4d 21 N 8h 3.73 .
1 Cr 4d 22 N 8h 3.70 .
1 Cr 4d 23 N 8h 4.91 .
1 Cr 4d 24 N 8h 4.91 .
1 Cr 4d 25 N 4h 4.91 .
1 Cr 4d 26 N 4h 3.75 .
1 Cr 4d 27 N 4h 3.75 .
1 Cr 4d 28 N 4h 5.89 .
2 Cr 4d 3 Cr 4d 4.22 .
2 Cr 4d 4 Cr 4d 6.40 .
2 Cr 4d 5 Co 8h 3.19 .
2 Cr 4d 6 Co 8h 3.19 .
2 Cr 4d 7 Co 8h 3.15 .
2 Cr 4d 8 Co 8h 2.57 .
2 Cr 4d 9 Co 8h 2.57 .
2 Cr 4d 10 Co 8h 2.57 .
2 Cr 4d 11 Co 8h 3.21 .
2 Cr 4d 12 Co 8h 3.21 .
2 Cr 4d 13 Co 4h 5.44 .
2 Cr 4d 14 Co 4h 5.35 .
2 Cr 4d 15 Co 4h 5.35 .
2 Cr 4d 16 Co 4h 5.36 .
2 Cr 4d 17 N 8h 3.73 .
2 Cr 4d 18 N 8h 3.73 .
2 Cr 4d 19 N 8h 3.70 .
2 Cr 4d 20 N 8h 1.80 .
2 Cr 4d 21 N 8h 1.80 .
2 Cr 4d 22 N 8h 1.81 .
2 Cr 4d 23 N 8h 3.75 .
2 Cr 4d 24 N 8h 3.75 .
2 Cr 4d 25 N 4h 5.89 .
2 Cr 4d 26 N 4h 4.91 .
2 Cr 4d 27 N 4h 4.91 .
2 Cr 4d 28 N 4h 4.91 .
3 Cr 4d 4 Cr 4d 4.12 .
3 Cr 4d 5 Co 8h 5.35 .
3 Cr 4d 6 Co 8h 5.35 .
3 Cr 4d 7 Co 8h 5.36 .
3 Cr 4d 8 Co 8h 3.21 .
3 Cr 4d 9 Co 8h 3.21 .
3 Cr 4d 10 Co 8h 5.44 .
3 Cr 4d 11 Co 8h 2.57 .
3 Cr 4d 12 Co 8h 2.57 .
3 Cr 4d 13 Co 4h 2.57 .
3 Cr 4d 14 Co 4h 3.19 .
3 Cr 4d 15 Co 4h 3.19 .
3 Cr 4d 16 Co 4h 3.15 .
3 Cr 4d 17 N 8h 4.91 .
3 Cr 4d 18 N 8h 4.91 .
3 Cr 4d 19 N 8h 4.91 .
3 Cr 4d 20 N 8h 3.75 .
3 Cr 4d 21 N 8h 3.75 .
3 Cr 4d 22 N 8h 5.89 .
3 Cr 4d 23 N 8h 1.80 .
3 Cr 4d 24 N 8h 1.80 .
3 Cr 4d 25 N 4h 1.81 .
3 Cr 4d 26 N 4h 3.73 .
3 Cr 4d 27 N 4h 3.73 .
3 Cr 4d 28 N 4h 3.70 .
4 Cr 4d 5 Co 8h 3.21 .
4 Cr 4d 6 Co 8h 3.21 .
4 Cr 4d 7 Co 8h 5.44 .
4 Cr 4d 8 Co 8h 5.35 .
4 Cr 4d 9 Co 8h 5.35 .
4 Cr 4d 10 Co 8h 5.36 .
4 Cr 4d 11 Co 8h 3.19 .
4 Cr 4d 12 Co 8h 3.19 .
4 Cr 4d 13 Co 4h 3.15 .
4 Cr 4d 14 Co 4h 2.57 .
4 Cr 4d 15 Co 4h 2.57 .
4 Cr 4d 16 Co 4h 2.57 .
4 Cr 4d 17 N 8h 3.75 .
4 Cr 4d 18 N 8h 3.75 .
4 Cr 4d 19 N 8h 5.89 .
4 Cr 4d 20 N 8h 4.91 .
4 Cr 4d 21 N 8h 4.91 .
4 Cr 4d 22 N 8h 4.91 .
4 Cr 4d 23 N 8h 3.73 .
4 Cr 4d 24 N 8h 3.73 .
4 Cr 4d 25 N 4h 3.70 .
4 Cr 4d 26 N 4h 1.80 .
4 Cr 4d 27 N 4h 1.80 .
4 Cr 4d 28 N 4h 1.81 .
5 Co 8h 6 Co 8h 2.88 .
5 Co 8h 7 Co 8h 2.95 .
5 Co 8h 8 Co 8h 4.08 .
5 Co 8h 9 Co 8h 5.15 .
5 Co 8h 10 Co 8h 2.77 .
5 Co 8h 11 Co 8h 6.40 .
5 Co 8h 12 Co 8h 5.57 .
5 Co 8h 13 Co 4h 3.45 .
5 Co 8h 14 Co 4h 4.00 .
5 Co 8h 15 Co 4h 2.78 .
5 Co 8h 16 Co 4h 5.16 .
5 Co 8h 17 N 8h 1.94 .
5 Co 8h 18 N 8h 3.55 .
5 Co 8h 19 N 8h 3.61 .
5 Co 8h 20 N 8h 3.63 .
5 Co 8h 21 N 8h 4.74 .
5 Co 8h 22 N 8h 1.93 .
5 Co 8h 23 N 8h 6.60 .
5 Co 8h 24 N 8h 5.85 .
5 Co 8h 25 N 4h 3.87 .
5 Co 8h 26 N 4h 3.56 .
5 Co 8h 27 N 4h 1.94 .
5 Co 8h 28 N 4h 4.89 .
6 Co 8h 7 Co 8h 2.95 .
6 Co 8h 8 Co 8h 5.15 .
6 Co 8h 9 Co 8h 4.08 .
6 Co 8h 10 Co 8h 2.77 .
6 Co 8h 11 Co 8h 5.57 .
6 Co 8h 12 Co 8h 6.40 .
6 Co 8h 13 Co 4h 3.45 .
6 Co 8h 14 Co 4h 2.78 .
6 Co 8h 15 Co 4h 4.00 .
6 Co 8h 16 Co 4h 5.16 .
6 Co 8h 17 N 8h 3.55 .
6 Co 8h 18 N 8h 1.94 .
6 Co 8h 19 N 8h 3.61 .
6 Co 8h 20 N 8h 4.74 .
6 Co 8h 21 N 8h 3.63 .
6 Co 8h 22 N 8h 1.93 .
6 Co 8h 23 N 8h 5.85 .
6 Co 8h 24 N 8h 6.60 .
6 Co 8h 25 N 4h 3.87 .
6 Co 8h 26 N 4h 1.94 .
6 Co 8h 27 N 4h 3.56 .
6 Co 8h 28 N 4h 4.89 .
7 Co 8h 8 Co 8h 2.77 .
7 Co 8h 9 Co 8h 2.77 .
7 Co 8h 10 Co 8h 4.02 .
7 Co 8h 11 Co 8h 3.45 .
7 Co 8h 12 Co 8h 3.45 .
7 Co 8h 13 Co 4h 6.40 .
7 Co 8h 14 Co 4h 5.16 .
7 Co 8h 15 Co 4h 5.16 .
7 Co 8h 16 Co 4h 4.45 .
7 Co 8h 17 N 8h 3.61 .
7 Co 8h 18 N 8h 3.61 .
7 Co 8h 19 N 8h 1.94 .
7 Co 8h 20 N 8h 1.93 .
7 Co 8h 21 N 8h 1.93 .
7 Co 8h 22 N 8h 3.57 .
7 Co 8h 23 N 8h 3.88 .
7 Co 8h 24 N 8h 3.88 .
7 Co 8h 25 N 4h 6.59 .
7 Co 8h 26 N 4h 4.77 .
7 Co 8h 27 N 4h 4.77 .
7 Co 8h 28 N 4h 3.89 .
8 Co 8h 9 Co 8h 2.88 .
8 Co 8h 10 Co 8h 2.95 .
8 Co 8h 11 Co 8h 4.00 .
8 Co 8h 12 Co 8h 2.78 .
8 Co 8h 13 Co 4h 5.16 .
8 Co 8h 14 Co 4h 6.40 .
8 Co 8h 15 Co 4h 5.57 .
8 Co 8h 16 Co 4h 3.45 .
8 Co 8h 17 N 8h 3.63 .
8 Co 8h 18 N 8h 4.74 .
8 Co 8h 19 N 8h 1.93 .
8 Co 8h 20 N 8h 1.94 .
8 Co 8h 21 N 8h 3.55 .
8 Co 8h 22 N 8h 3.61 .
8 Co 8h 23 N 8h 3.56 .
8 Co 8h 24 N 8h 1.94 .
8 Co 8h 25 N 4h 4.89 .
8 Co 8h 26 N 4h 6.60 .
8 Co 8h 27 N 4h 5.85 .
8 Co 8h 28 N 4h 3.87 .
9 Co 8h 10 Co 8h 2.95 .
9 Co 8h 11 Co 8h 2.78 .
9 Co 8h 12 Co 8h 4.00 .
9 Co 8h 13 Co 4h 5.16 .
9 Co 8h 14 Co 4h 5.57 .
9 Co 8h 15 Co 4h 6.40 .
9 Co 8h 16 Co 4h 3.45 .
9 Co 8h 17 N 8h 4.74 .
9 Co 8h 18 N 8h 3.63 .
9 Co 8h 19 N 8h 1.93 .
9 Co 8h 20 N 8h 3.55 .
9 Co 8h 21 N 8h 1.94 .
9 Co 8h 22 N 8h 3.61 .
9 Co 8h 23 N 8h 1.94 .
9 Co 8h 24 N 8h 3.56 .
9 Co 8h 25 N 4h 4.89 .
9 Co 8h 26 N 4h 5.85 .
9 Co 8h 27 N 4h 6.60 .
9 Co 8h 28 N 4h 3.87 .
10 Co 8h 11 Co 8h 5.16 .
10 Co 8h 12 Co 8h 5.16 .
10 Co 8h 13 Co 4h 4.45 .
10 Co 8h 14 Co 4h 3.45 .
10 Co 8h 15 Co 4h 3.45 .
10 Co 8h 16 Co 4h 6.40 .
10 Co 8h 17 N 8h 1.93 .
10 Co 8h 18 N 8h 1.93 .
10 Co 8h 19 N 8h 3.57 .
10 Co 8h 20 N 8h 3.61 .
10 Co 8h 21 N 8h 3.61 .
10 Co 8h 22 N 8h 1.94 .
10 Co 8h 23 N 8h 4.77 .
10 Co 8h 24 N 8h 4.77 .
10 Co 8h 25 N 4h 3.89 .
10 Co 8h 26 N 4h 3.88 .
10 Co 8h 27 N 4h 3.88 .
10 Co 8h 28 N 4h 6.59 .
11 Co 8h 12 Co 8h 2.88 .
11 Co 8h 13 Co 4h 2.95 .
11 Co 8h 14 Co 4h 4.08 .
11 Co 8h 15 Co 4h 5.15 .
11 Co 8h 16 Co 4h 2.77 .
11 Co 8h 17 N 8h 6.60 .
11 Co 8h 18 N 8h 5.85 .
11 Co 8h 19 N 8h 3.87 .
11 Co 8h 20 N 8h 3.56 .
11 Co 8h 21 N 8h 1.94 .
11 Co 8h 22 N 8h 4.89 .
11 Co 8h 23 N 8h 1.94 .
11 Co 8h 24 N 8h 3.55 .
11 Co 8h 25 N 4h 3.61 .
11 Co 8h 26 N 4h 3.63 .
11 Co 8h 27 N 4h 4.74 .
11 Co 8h 28 N 4h 1.93 .
12 Co 8h 13 Co 4h 2.95 .
12 Co 8h 14 Co 4h 5.15 .
12 Co 8h 15 Co 4h 4.08 .
12 Co 8h 16 Co 4h 2.77 .
12 Co 8h 17 N 8h 5.85 .
12 Co 8h 18 N 8h 6.60 .
12 Co 8h 19 N 8h 3.87 .
12 Co 8h 20 N 8h 1.94 .
12 Co 8h 21 N 8h 3.56 .
12 Co 8h 22 N 8h 4.89 .
12 Co 8h 23 N 8h 3.55 .
12 Co 8h 24 N 8h 1.94 .
12 Co 8h 25 N 4h 3.61 .
12 Co 8h 26 N 4h 4.74 .
12 Co 8h 27 N 4h 3.63 .
12 Co 8h 28 N 4h 1.93 .
13 Co 4h 14 Co 4h 2.77 .
13 Co 4h 15 Co 4h 2.77 .
13 Co 4h 16 Co 4h 4.02 .
13 Co 4h 17 N 8h 3.88 .
13 Co 4h 18 N 8h 3.88 .
13 Co 4h 19 N 8h 6.59 .
13 Co 4h 20 N 8h 4.77 .
13 Co 4h 21 N 8h 4.77 .
13 Co 4h 22 N 8h 3.89 .
13 Co 4h 23 N 8h 3.61 .
13 Co 4h 24 N 8h 3.61 .
13 Co 4h 25 N 4h 1.94 .
13 Co 4h 26 N 4h 1.93 .
13 Co 4h 27 N 4h 1.93 .
13 Co 4h 28 N 4h 3.57 .
14 Co 4h 15 Co 4h 2.88 .
14 Co 4h 16 Co 4h 2.95 .
14 Co 4h 17 N 8h 3.56 .
14 Co 4h 18 N 8h 1.94 .
14 Co 4h 19 N 8h 4.89 .
14 Co 4h 20 N 8h 6.60 .
14 Co 4h 21 N 8h 5.85 .
14 Co 4h 22 N 8h 3.87 .
14 Co 4h 23 N 8h 3.63 .
14 Co 4h 24 N 8h 4.74 .
14 Co 4h 25 N 4h 1.93 .
14 Co 4h 26 N 4h 1.94 .
14 Co 4h 27 N 4h 3.55 .
14 Co 4h 28 N 4h 3.61 .
15 Co 4h 16 Co 4h 2.95 .
15 Co 4h 17 N 8h 1.94 .
15 Co 4h 18 N 8h 3.56 .
15 Co 4h 19 N 8h 4.89 .
15 Co 4h 20 N 8h 5.85 .
15 Co 4h 21 N 8h 6.60 .
15 Co 4h 22 N 8h 3.87 .
15 Co 4h 23 N 8h 4.74 .
15 Co 4h 24 N 8h 3.63 .
15 Co 4h 25 N 4h 1.93 .
15 Co 4h 26 N 4h 3.55 .
15 Co 4h 27 N 4h 1.94 .
15 Co 4h 28 N 4h 3.61 .
16 Co 4h 17 N 8h 4.77 .
16 Co 4h 18 N 8h 4.77 .
16 Co 4h 19 N 8h 3.89 .
16 Co 4h 20 N 8h 3.88 .
16 Co 4h 21 N 8h 3.88 .
16 Co 4h 22 N 8h 6.59 .
16 Co 4h 23 N 8h 1.93 .
16 Co 4h 24 N 8h 1.93 .
16 Co 4h 25 N 4h 3.57 .
16 Co 4h 26 N 4h 3.61 .
16 Co 4h 27 N 4h 3.61 .
16 Co 4h 28 N 4h 1.94 .
17 N 8h 18 N 8h 3.08 .
17 N 8h 19 N 8h 3.14 .
17 N 8h 20 N 8h 4.16 .
17 N 8h 21 N 8h 5.22 .
17 N 8h 22 N 8h 2.69 .
17 N 8h 23 N 8h 6.40 .
17 N 8h 24 N 8h 5.57 .
17 N 8h 25 N 4h 3.26 .
17 N 8h 26 N 4h 4.10 .
17 N 8h 27 N 4h 2.71 .
17 N 8h 28 N 4h 5.25 .
18 N 8h 19 N 8h 3.14 .
18 N 8h 20 N 8h 5.22 .
18 N 8h 21 N 8h 4.16 .
18 N 8h 22 N 8h 2.69 .
18 N 8h 23 N 8h 5.57 .
18 N 8h 24 N 8h 6.40 .
18 N 8h 25 N 4h 3.26 .
18 N 8h 26 N 4h 2.71 .
18 N 8h 27 N 4h 4.10 .
18 N 8h 28 N 4h 5.25 .
19 N 8h 20 N 8h 2.69 .
19 N 8h 21 N 8h 2.69 .
19 N 8h 22 N 8h 4.11 .
19 N 8h 23 N 8h 3.26 .
19 N 8h 24 N 8h 3.26 .
19 N 8h 25 N 4h 6.40 .
19 N 8h 26 N 4h 5.25 .
19 N 8h 27 N 4h 5.25 .
19 N 8h 28 N 4h 4.24 .
20 N 8h 21 N 8h 3.08 .
20 N 8h 22 N 8h 3.14 .
20 N 8h 23 N 8h 4.10 .
20 N 8h 24 N 8h 2.71 .
20 N 8h 25 N 4h 5.25 .
20 N 8h 26 N 4h 6.40 .
20 N 8h 27 N 4h 5.57 .
20 N 8h 28 N 4h 3.26 .
21 N 8h 22 N 8h 3.14 .
21 N 8h 23 N 8h 2.71 .
21 N 8h 24 N 8h 4.10 .
21 N 8h 25 N 4h 5.25 .
21 N 8h 26 N 4h 5.57 .
21 N 8h 27 N 4h 6.40 .
21 N 8h 28 N 4h 3.26 .
22 N 8h 23 N 8h 5.25 .
22 N 8h 24 N 8h 5.25 .
22 N 8h 25 N 4h 4.24 .
22 N 8h 26 N 4h 3.26 .
22 N 8h 27 N 4h 3.26 .
22 N 8h 28 N 4h 6.40 .
23 N 8h 24 N 8h 3.08 .
23 N 8h 25 N 4h 3.14 .
23 N 8h 26 N 4h 4.16 .
23 N 8h 27 N 4h 5.22 .
23 N 8h 28 N 4h 2.69 .
24 N 8h 25 N 4h 3.14 .
24 N 8h 26 N 4h 5.22 .
24 N 8h 27 N 4h 4.16 .
24 N 8h 28 N 4h 2.69 .
25 N 4h 26 N 4h 2.69 .
25 N 4h 27 N 4h 2.69 .
25 N 4h 28 N 4h 4.11 .
26 N 4h 27 N 4h 3.08 .
26 N 4h 28 N 4h 3.14 .
27 N 4h 28 N 4h 3.14 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1245726
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