Material:

Fe3S4

ID:

MMD-1270

Explore database:

Compounds with the same formula: Fe3S4 (4 entries found)
Compounds with the same elements: Fe-S (45 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe3S4

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)

22.9839

b (Å)

3.2981

c (Å)

5.4864

α (deg.)

90.000

β (deg.)

95.599

γ (deg.)

90.000

Volume (Å3)

413.900

Density (g/cm3)

4.747

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-340.8 meV/atom

Formation energy above hull

176.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3S4

4 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.363387 0.500000 0.824820 0.00 . .
2 Fe 4i 0.369985 0.000000 0.237036 0.01 . .
3 Fe 4i 0.247593 0.500000 0.702212 -0.01 . .
4 Fe 4i 0.252407 0.000000 0.297788 -0.01 . .
5 Fe 4i 0.130015 0.500000 0.762964 0.01 . .
6 Fe 4i 0.136613 0.000000 0.175180 0.01 . .
7 Fe 4i 0.863387 0.000000 0.824820 0.01 . .
8 Fe 4i 0.869985 0.500000 0.237036 0.01 . .
9 Fe 4i 0.747593 0.000000 0.702212 -0.01 . .
10 Fe 4i 0.752407 0.500000 0.297788 -0.01 . .
11 Fe 4i 0.630015 0.000000 0.762964 0.01 . .
12 Fe 4i 0.636613 0.500000 0.175180 0.00 . .
13 S 4i 0.427133 0.500000 0.144729 -0.00 . .
14 S 4i 0.411515 0.000000 0.642819 -0.00 . .
15 S 4i 0.201542 0.500000 0.066225 0.00 . .
16 S 4i 0.185585 0.000000 0.562296 -0.00 . .
17 S 4i 0.314415 0.500000 0.437704 -0.00 . .
18 S 4i 0.298458 0.000000 0.933775 0.00 . .
19 S 4i 0.072867 0.000000 0.855271 -0.00 . .
20 S 4i 0.088485 0.500000 0.357181 -0.00 . .
21 S 4i 0.927133 0.000000 0.144729 -0.00 . .
22 S 4i 0.911515 0.500000 0.642819 -0.00 . .
23 S 4i 0.701542 0.000000 0.066225 0.00 . .
24 S 4i 0.685585 0.500000 0.562296 -0.00 . .
25 S 4i 0.814415 0.000000 0.437704 -0.00 . .
26 S 4i 0.798458 0.500000 0.933775 0.00 . .
27 S 4i 0.572867 0.500000 0.855271 -0.00 . .
28 S 4i 0.588485 0.000000 0.357181 -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 Fe 4i 2 Fe 4i 2.79 .
1 Fe 4i 3 Fe 4i 2.68 .
1 Fe 4i 4 Fe 4i 4.02 .
1 Fe 4i 5 Fe 4i 5.34 .
1 Fe 4i 6 Fe 4i 5.96 .
1 Fe 4i 7 Fe 4i 11.61 .
1 Fe 4i 8 Fe 4i 11.48 .
1 Fe 4i 9 Fe 4i 9.07 .
1 Fe 4i 10 Fe 4i 9.06 .
1 Fe 4i 11 Fe 4i 6.39 .
1 Fe 4i 12 Fe 4i 6.39 .
1 Fe 4i 13 S 4i 2.17 .
1 Fe 4i 14 S 4i 2.27 .
1 Fe 4i 15 S 4i 4.07 .
1 Fe 4i 16 S 4i 4.51 .
1 Fe 4i 17 S 4i 2.30 .
1 Fe 4i 18 S 4i 2.34 .
1 Fe 4i 19 S 4i 6.90 .
1 Fe 4i 20 S 4i 6.58 .
1 Fe 4i 21 S 4i 10.48 .
1 Fe 4i 22 S 4i 10.34 .
1 Fe 4i 23 S 4i 7.93 .
1 Fe 4i 24 S 4i 7.68 .
1 Fe 4i 25 S 4i 10.71 .
1 Fe 4i 26 S 4i 9.96 .
1 Fe 4i 27 S 4i 4.80 .
1 Fe 4i 28 S 4i 5.92 .
2 Fe 4i 3 Fe 4i 4.20 .
2 Fe 4i 4 Fe 4i 2.75 .
2 Fe 4i 5 Fe 4i 6.09 .
2 Fe 4i 6 Fe 4i 5.34 .
2 Fe 4i 7 Fe 4i 11.48 .
2 Fe 4i 8 Fe 4i 11.61 .
2 Fe 4i 9 Fe 4i 8.80 .
2 Fe 4i 10 Fe 4i 8.92 .
2 Fe 4i 11 Fe 4i 6.38 .
2 Fe 4i 12 Fe 4i 6.39 .
2 Fe 4i 13 S 4i 2.20 .
2 Fe 4i 14 S 4i 2.34 .
2 Fe 4i 15 S 4i 4.23 .
2 Fe 4i 16 S 4i 4.76 .
2 Fe 4i 17 S 4i 2.42 .
2 Fe 4i 18 S 4i 2.22 .
2 Fe 4i 19 S 4i 6.94 .
2 Fe 4i 20 S 4i 6.77 .
2 Fe 4i 21 S 4i 10.14 .
2 Fe 4i 22 S 4i 10.85 .
2 Fe 4i 23 S 4i 7.77 .
2 Fe 4i 24 S 4i 7.48 .
2 Fe 4i 25 S 4i 10.17 .
2 Fe 4i 26 S 4i 10.28 .
2 Fe 4i 27 S 4i 5.55 .
2 Fe 4i 28 S 4i 5.00 .
3 Fe 4i 4 Fe 4i 2.78 .
3 Fe 4i 5 Fe 4i 2.75 .
3 Fe 4i 6 Fe 4i 4.02 .
3 Fe 4i 7 Fe 4i 9.07 .
3 Fe 4i 8 Fe 4i 8.80 .
3 Fe 4i 9 Fe 4i 11.61 .
3 Fe 4i 10 Fe 4i 11.38 .
3 Fe 4i 11 Fe 4i 8.92 .
3 Fe 4i 12 Fe 4i 9.06 .
3 Fe 4i 13 S 4i 4.58 .
3 Fe 4i 14 S 4i 4.15 .
3 Fe 4i 15 S 4i 2.35 .
3 Fe 4i 16 S 4i 2.26 .
3 Fe 4i 17 S 4i 2.21 .
3 Fe 4i 18 S 4i 2.33 .
3 Fe 4i 19 S 4i 4.50 .
3 Fe 4i 20 S 4i 3.95 .
3 Fe 4i 21 S 4i 7.87 .
3 Fe 4i 22 S 4i 7.70 .
3 Fe 4i 23 S 4i 10.56 .
3 Fe 4i 24 S 4i 10.17 .
3 Fe 4i 25 S 4i 10.06 .
3 Fe 4i 26 S 4i 10.52 .
3 Fe 4i 27 S 4i 7.44 .
3 Fe 4i 28 S 4i 8.40 .
4 Fe 4i 5 Fe 4i 4.20 .
4 Fe 4i 6 Fe 4i 2.68 .
4 Fe 4i 7 Fe 4i 9.06 .
4 Fe 4i 8 Fe 4i 8.92 .
4 Fe 4i 9 Fe 4i 11.38 .
4 Fe 4i 10 Fe 4i 11.61 .
4 Fe 4i 11 Fe 4i 8.80 .
4 Fe 4i 12 Fe 4i 9.07 .
4 Fe 4i 13 S 4i 4.50 .
4 Fe 4i 14 S 4i 3.95 .
4 Fe 4i 15 S 4i 2.33 .
4 Fe 4i 16 S 4i 2.21 .
4 Fe 4i 17 S 4i 2.26 .
4 Fe 4i 18 S 4i 2.35 .
4 Fe 4i 19 S 4i 4.58 .
4 Fe 4i 20 S 4i 4.15 .
4 Fe 4i 21 S 4i 7.44 .
4 Fe 4i 22 S 4i 8.40 .
4 Fe 4i 23 S 4i 10.52 .
4 Fe 4i 24 S 4i 10.06 .
4 Fe 4i 25 S 4i 10.17 .
4 Fe 4i 26 S 4i 10.56 .
4 Fe 4i 27 S 4i 7.87 .
4 Fe 4i 28 S 4i 7.70 .
5 Fe 4i 6 Fe 4i 2.79 .
5 Fe 4i 7 Fe 4i 6.39 .
5 Fe 4i 8 Fe 4i 6.38 .
5 Fe 4i 9 Fe 4i 8.92 .
5 Fe 4i 10 Fe 4i 8.80 .
5 Fe 4i 11 Fe 4i 11.61 .
5 Fe 4i 12 Fe 4i 11.48 .
5 Fe 4i 13 S 4i 6.94 .
5 Fe 4i 14 S 4i 6.77 .
5 Fe 4i 15 S 4i 2.22 .
5 Fe 4i 16 S 4i 2.42 .
5 Fe 4i 17 S 4i 4.76 .
5 Fe 4i 18 S 4i 4.23 .
5 Fe 4i 19 S 4i 2.20 .
5 Fe 4i 20 S 4i 2.34 .
5 Fe 4i 21 S 4i 5.55 .
5 Fe 4i 22 S 4i 5.00 .
5 Fe 4i 23 S 4i 10.28 .
5 Fe 4i 24 S 4i 10.17 .
5 Fe 4i 25 S 4i 7.48 .
5 Fe 4i 26 S 4i 7.77 .
5 Fe 4i 27 S 4i 10.14 .
5 Fe 4i 28 S 4i 10.85 .
6 Fe 4i 7 Fe 4i 6.39 .
6 Fe 4i 8 Fe 4i 6.39 .
6 Fe 4i 9 Fe 4i 9.06 .
6 Fe 4i 10 Fe 4i 9.07 .
6 Fe 4i 11 Fe 4i 11.48 .
6 Fe 4i 12 Fe 4i 11.61 .
6 Fe 4i 13 S 4i 6.90 .
6 Fe 4i 14 S 4i 6.58 .
6 Fe 4i 15 S 4i 2.34 .
6 Fe 4i 16 S 4i 2.30 .
6 Fe 4i 17 S 4i 4.51 .
6 Fe 4i 18 S 4i 4.07 .
6 Fe 4i 19 S 4i 2.17 .
6 Fe 4i 20 S 4i 2.27 .
6 Fe 4i 21 S 4i 4.80 .
6 Fe 4i 22 S 4i 5.92 .
6 Fe 4i 23 S 4i 9.96 .
6 Fe 4i 24 S 4i 10.71 .
6 Fe 4i 25 S 4i 7.68 .
6 Fe 4i 26 S 4i 7.93 .
6 Fe 4i 27 S 4i 10.48 .
6 Fe 4i 28 S 4i 10.34 .
7 Fe 4i 8 Fe 4i 2.79 .
7 Fe 4i 9 Fe 4i 2.68 .
7 Fe 4i 10 Fe 4i 4.02 .
7 Fe 4i 11 Fe 4i 5.34 .
7 Fe 4i 12 Fe 4i 5.96 .
7 Fe 4i 13 S 4i 10.48 .
7 Fe 4i 14 S 4i 10.34 .
7 Fe 4i 15 S 4i 7.93 .
7 Fe 4i 16 S 4i 7.68 .
7 Fe 4i 17 S 4i 10.71 .
7 Fe 4i 18 S 4i 9.96 .
7 Fe 4i 19 S 4i 4.80 .
7 Fe 4i 20 S 4i 5.92 .
7 Fe 4i 21 S 4i 2.17 .
7 Fe 4i 22 S 4i 2.27 .
7 Fe 4i 23 S 4i 4.07 .
7 Fe 4i 24 S 4i 4.51 .
7 Fe 4i 25 S 4i 2.30 .
7 Fe 4i 26 S 4i 2.34 .
7 Fe 4i 27 S 4i 6.90 .
7 Fe 4i 28 S 4i 6.58 .
8 Fe 4i 9 Fe 4i 4.20 .
8 Fe 4i 10 Fe 4i 2.75 .
8 Fe 4i 11 Fe 4i 6.09 .
8 Fe 4i 12 Fe 4i 5.34 .
8 Fe 4i 13 S 4i 10.14 .
8 Fe 4i 14 S 4i 10.85 .
8 Fe 4i 15 S 4i 7.77 .
8 Fe 4i 16 S 4i 7.48 .
8 Fe 4i 17 S 4i 10.17 .
8 Fe 4i 18 S 4i 10.28 .
8 Fe 4i 19 S 4i 5.55 .
8 Fe 4i 20 S 4i 5.00 .
8 Fe 4i 21 S 4i 2.20 .
8 Fe 4i 22 S 4i 2.34 .
8 Fe 4i 23 S 4i 4.23 .
8 Fe 4i 24 S 4i 4.76 .
8 Fe 4i 25 S 4i 2.42 .
8 Fe 4i 26 S 4i 2.22 .
8 Fe 4i 27 S 4i 6.94 .
8 Fe 4i 28 S 4i 6.77 .
9 Fe 4i 10 Fe 4i 2.78 .
9 Fe 4i 11 Fe 4i 2.75 .
9 Fe 4i 12 Fe 4i 4.02 .
9 Fe 4i 13 S 4i 7.87 .
9 Fe 4i 14 S 4i 7.70 .
9 Fe 4i 15 S 4i 10.56 .
9 Fe 4i 16 S 4i 10.17 .
9 Fe 4i 17 S 4i 10.06 .
9 Fe 4i 18 S 4i 10.52 .
9 Fe 4i 19 S 4i 7.44 .
9 Fe 4i 20 S 4i 8.40 .
9 Fe 4i 21 S 4i 4.58 .
9 Fe 4i 22 S 4i 4.15 .
9 Fe 4i 23 S 4i 2.35 .
9 Fe 4i 24 S 4i 2.26 .
9 Fe 4i 25 S 4i 2.21 .
9 Fe 4i 26 S 4i 2.33 .
9 Fe 4i 27 S 4i 4.50 .
9 Fe 4i 28 S 4i 3.95 .
10 Fe 4i 11 Fe 4i 4.20 .
10 Fe 4i 12 Fe 4i 2.68 .
10 Fe 4i 13 S 4i 7.44 .
10 Fe 4i 14 S 4i 8.40 .
10 Fe 4i 15 S 4i 10.52 .
10 Fe 4i 16 S 4i 10.06 .
10 Fe 4i 17 S 4i 10.17 .
10 Fe 4i 18 S 4i 10.56 .
10 Fe 4i 19 S 4i 7.87 .
10 Fe 4i 20 S 4i 7.70 .
10 Fe 4i 21 S 4i 4.50 .
10 Fe 4i 22 S 4i 3.95 .
10 Fe 4i 23 S 4i 2.33 .
10 Fe 4i 24 S 4i 2.21 .
10 Fe 4i 25 S 4i 2.26 .
10 Fe 4i 26 S 4i 2.35 .
10 Fe 4i 27 S 4i 4.58 .
10 Fe 4i 28 S 4i 4.15 .
11 Fe 4i 12 Fe 4i 2.79 .
11 Fe 4i 13 S 4i 5.55 .
11 Fe 4i 14 S 4i 5.00 .
11 Fe 4i 15 S 4i 10.28 .
11 Fe 4i 16 S 4i 10.17 .
11 Fe 4i 17 S 4i 7.48 .
11 Fe 4i 18 S 4i 7.77 .
11 Fe 4i 19 S 4i 10.14 .
11 Fe 4i 20 S 4i 10.85 .
11 Fe 4i 21 S 4i 6.94 .
11 Fe 4i 22 S 4i 6.77 .
11 Fe 4i 23 S 4i 2.22 .
11 Fe 4i 24 S 4i 2.42 .
11 Fe 4i 25 S 4i 4.76 .
11 Fe 4i 26 S 4i 4.23 .
11 Fe 4i 27 S 4i 2.20 .
11 Fe 4i 28 S 4i 2.34 .
12 Fe 4i 13 S 4i 4.80 .
12 Fe 4i 14 S 4i 5.92 .
12 Fe 4i 15 S 4i 9.96 .
12 Fe 4i 16 S 4i 10.71 .
12 Fe 4i 17 S 4i 7.68 .
12 Fe 4i 18 S 4i 7.93 .
12 Fe 4i 19 S 4i 10.48 .
12 Fe 4i 20 S 4i 10.34 .
12 Fe 4i 21 S 4i 6.90 .
12 Fe 4i 22 S 4i 6.58 .
12 Fe 4i 23 S 4i 2.34 .
12 Fe 4i 24 S 4i 2.30 .
12 Fe 4i 25 S 4i 4.51 .
12 Fe 4i 26 S 4i 4.07 .
12 Fe 4i 27 S 4i 2.17 .
12 Fe 4i 28 S 4i 2.27 .
13 S 4i 14 S 4i 3.20 .
13 S 4i 15 S 4i 5.16 .
13 S 4i 16 S 4i 6.35 .
13 S 4i 17 S 4i 3.18 .
13 S 4i 18 S 4i 3.48 .
13 S 4i 19 S 4i 8.31 .
13 S 4i 20 S 4i 7.98 .
13 S 4i 21 S 4i 11.61 .
13 S 4i 22 S 4i 11.20 .
13 S 4i 23 S 4i 6.57 .
13 S 4i 24 S 4i 6.15 .
13 S 4i 25 S 4i 9.04 .
13 S 4i 26 S 4i 8.72 .
13 S 4i 27 S 4i 3.84 .
13 S 4i 28 S 4i 4.12 .
14 S 4i 15 S 4i 5.75 .
14 S 4i 16 S 4i 5.17 .
14 S 4i 17 S 4i 2.91 .
14 S 4i 18 S 4i 3.18 .
14 S 4i 19 S 4i 7.98 .
14 S 4i 20 S 4i 7.62 .
14 S 4i 21 S 4i 11.20 .
14 S 4i 22 S 4i 11.61 .
14 S 4i 23 S 4i 6.84 .
14 S 4i 24 S 4i 6.57 .
14 S 4i 25 S 4i 9.44 .
14 S 4i 26 S 4i 9.03 .
14 S 4i 27 S 4i 4.12 .
14 S 4i 28 S 4i 4.50 .
15 S 4i 16 S 4i 3.21 .
15 S 4i 17 S 4i 3.14 .
15 S 4i 18 S 4i 2.92 .
15 S 4i 19 S 4i 3.48 .
15 S 4i 20 S 4i 3.18 .
15 S 4i 21 S 4i 6.57 .
15 S 4i 22 S 4i 6.84 .
15 S 4i 23 S 4i 11.61 .
15 S 4i 24 S 4i 11.19 .
15 S 4i 25 S 4i 9.37 .
15 S 4i 26 S 4i 9.22 .
15 S 4i 27 S 4i 8.72 .
15 S 4i 28 S 4i 9.03 .
16 S 4i 17 S 4i 3.51 .
16 S 4i 18 S 4i 3.14 .
16 S 4i 19 S 4i 3.18 .
16 S 4i 20 S 4i 2.91 .
16 S 4i 21 S 4i 6.15 .
16 S 4i 22 S 4i 6.57 .
16 S 4i 23 S 4i 11.19 .
16 S 4i 24 S 4i 11.61 .
16 S 4i 25 S 4i 8.49 .
16 S 4i 26 S 4i 9.37 .
16 S 4i 27 S 4i 9.04 .
16 S 4i 28 S 4i 9.44 .
17 S 4i 18 S 4i 3.21 .
17 S 4i 19 S 4i 6.35 .
17 S 4i 20 S 4i 5.17 .
17 S 4i 21 S 4i 9.04 .
17 S 4i 22 S 4i 9.44 .
17 S 4i 23 S 4i 9.37 .
17 S 4i 24 S 4i 8.49 .
17 S 4i 25 S 4i 11.61 .
17 S 4i 26 S 4i 11.19 .
17 S 4i 27 S 4i 6.15 .
17 S 4i 28 S 4i 6.57 .
18 S 4i 19 S 4i 5.16 .
18 S 4i 20 S 4i 5.75 .
18 S 4i 21 S 4i 8.72 .
18 S 4i 22 S 4i 9.03 .
18 S 4i 23 S 4i 9.22 .
18 S 4i 24 S 4i 9.37 .
18 S 4i 25 S 4i 11.19 .
18 S 4i 26 S 4i 11.61 .
18 S 4i 27 S 4i 6.57 .
18 S 4i 28 S 4i 6.84 .
19 S 4i 20 S 4i 3.20 .
19 S 4i 21 S 4i 3.84 .
19 S 4i 22 S 4i 4.12 .
19 S 4i 23 S 4i 8.72 .
19 S 4i 24 S 4i 9.04 .
19 S 4i 25 S 4i 6.15 .
19 S 4i 26 S 4i 6.57 .
19 S 4i 27 S 4i 11.61 .
19 S 4i 28 S 4i 11.20 .
20 S 4i 21 S 4i 4.12 .
20 S 4i 22 S 4i 4.50 .
20 S 4i 23 S 4i 9.03 .
20 S 4i 24 S 4i 9.44 .
20 S 4i 25 S 4i 6.57 .
20 S 4i 26 S 4i 6.84 .
20 S 4i 27 S 4i 11.20 .
20 S 4i 28 S 4i 11.61 .
21 S 4i 22 S 4i 3.20 .
21 S 4i 23 S 4i 5.16 .
21 S 4i 24 S 4i 6.35 .
21 S 4i 25 S 4i 3.18 .
21 S 4i 26 S 4i 3.48 .
21 S 4i 27 S 4i 8.31 .
21 S 4i 28 S 4i 7.98 .
22 S 4i 23 S 4i 5.75 .
22 S 4i 24 S 4i 5.17 .
22 S 4i 25 S 4i 2.91 .
22 S 4i 26 S 4i 3.18 .
22 S 4i 27 S 4i 7.98 .
22 S 4i 28 S 4i 7.62 .
23 S 4i 24 S 4i 3.21 .
23 S 4i 25 S 4i 3.14 .
23 S 4i 26 S 4i 2.92 .
23 S 4i 27 S 4i 3.48 .
23 S 4i 28 S 4i 3.18 .
24 S 4i 25 S 4i 3.51 .
24 S 4i 26 S 4i 3.14 .
24 S 4i 27 S 4i 3.18 .
24 S 4i 28 S 4i 2.91 .
25 S 4i 26 S 4i 3.21 .
25 S 4i 27 S 4i 6.35 .
25 S 4i 28 S 4i 5.17 .
26 S 4i 27 S 4i 5.16 .
26 S 4i 28 S 4i 5.75 .
27 S 4i 28 S 4i 3.20 .
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-850032
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