Material:

Al(FeS2)2

ID:

MMD-2073

Explore database:

Compounds with the same formula: Al(FeS2)2 (2 entries found)
Compounds with the same elements: Al-Fe-S (4 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

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

Al(FeS2)2

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)

6.9475

b (Å)

7.0150

c (Å)

9.5797

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

466.882

Density (g/cm3)

3.798

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-491.8 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: Al(FeS2)2

2 entries found

Compounds with the same elements: Al-Fe-S

4 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.93 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 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 Al 4d 0.250000 0.250000 0.750000 0.04 . .
2 Al 4d 0.750000 0.250000 0.750000 0.04 . .
3 Al 4d 0.250000 0.750000 0.250000 0.04 . .
4 Al 4d 0.750000 0.750000 0.250000 0.04 . .
5 Fe 4b 0.000000 0.000000 0.500000 1.05 . .
6 Fe 4b 0.500000 0.500000 0.000000 1.05 . .
7 Fe 4b 0.000000 0.500000 0.500000 1.05 . .
8 Fe 4b 0.500000 0.000000 0.000000 1.05 . .
9 Fe 4c 0.250000 0.250000 0.250000 3.24 . .
10 Fe 4c 0.750000 0.250000 0.250000 3.24 . .
11 Fe 4c 0.250000 0.750000 0.750000 3.24 . .
12 Fe 4c 0.750000 0.750000 0.750000 3.24 . .
13 S 8h 0.000000 0.006805 0.739851 0.09 . .
14 S 8h 0.500000 0.493195 0.760149 0.09 . .
15 S 8h 0.000000 0.493195 0.739851 0.09 . .
16 S 8h 0.000000 0.506805 0.260149 0.09 . .
17 S 8h 0.000000 0.993195 0.260149 0.09 . .
18 S 8h 0.500000 0.506805 0.239851 0.09 . .
19 S 8h 0.500000 0.993195 0.239851 0.09 . .
20 S 8h 0.500000 0.006805 0.760149 0.09 . .
21 S 8i 0.217662 0.250000 0.502476 0.06 . .
22 S 8i 0.282338 0.250000 0.997524 0.06 . .
23 S 8i 0.782338 0.250000 0.502476 0.06 . .
24 S 8i 0.217662 0.750000 0.497524 0.06 . .
25 S 8i 0.782338 0.750000 0.497524 0.06 . .
26 S 8i 0.717662 0.750000 0.002476 0.06 . .
27 S 8i 0.282338 0.750000 0.002476 0.06 . .
28 S 8i 0.717662 0.250000 0.997524 0.06 . .
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 Al 4d 2 Al 4d 3.47 .
1 Al 4d 3 Al 4d 5.94 .
1 Al 4d 4 Al 4d 6.88 .
1 Al 4d 5 Fe 4b 3.44 .
1 Al 4d 6 Fe 4b 3.44 .
1 Al 4d 7 Fe 4b 3.44 .
1 Al 4d 8 Fe 4b 3.44 .
1 Al 4d 9 Fe 4c 4.79 .
1 Al 4d 10 Fe 4c 5.92 .
1 Al 4d 11 Fe 4c 3.51 .
1 Al 4d 12 Fe 4c 4.94 .
1 Al 4d 13 S 8h 2.44 .
1 Al 4d 14 S 8h 2.44 .
1 Al 4d 15 S 8h 2.44 .
1 Al 4d 16 S 8h 5.32 .
1 Al 4d 17 S 8h 5.32 .
1 Al 4d 18 S 8h 5.32 .
1 Al 4d 19 S 8h 5.32 .
1 Al 4d 20 S 8h 2.44 .
1 Al 4d 21 S 8i 2.38 .
1 Al 4d 22 S 8i 2.38 .
1 Al 4d 23 S 8i 4.02 .
1 Al 4d 24 S 8i 4.27 .
1 Al 4d 25 S 8i 5.36 .
1 Al 4d 26 S 8i 5.36 .
1 Al 4d 27 S 8i 4.27 .
1 Al 4d 28 S 8i 4.02 .
2 Al 4d 3 Al 4d 6.88 .
2 Al 4d 4 Al 4d 5.94 .
2 Al 4d 5 Fe 4b 3.44 .
2 Al 4d 6 Fe 4b 3.44 .
2 Al 4d 7 Fe 4b 3.44 .
2 Al 4d 8 Fe 4b 3.44 .
2 Al 4d 9 Fe 4c 5.92 .
2 Al 4d 10 Fe 4c 4.79 .
2 Al 4d 11 Fe 4c 4.94 .
2 Al 4d 12 Fe 4c 3.51 .
2 Al 4d 13 S 8h 2.44 .
2 Al 4d 14 S 8h 2.44 .
2 Al 4d 15 S 8h 2.44 .
2 Al 4d 16 S 8h 5.32 .
2 Al 4d 17 S 8h 5.32 .
2 Al 4d 18 S 8h 5.32 .
2 Al 4d 19 S 8h 5.32 .
2 Al 4d 20 S 8h 2.44 .
2 Al 4d 21 S 8i 4.02 .
2 Al 4d 22 S 8i 4.02 .
2 Al 4d 23 S 8i 2.38 .
2 Al 4d 24 S 8i 5.36 .
2 Al 4d 25 S 8i 4.27 .
2 Al 4d 26 S 8i 4.27 .
2 Al 4d 27 S 8i 5.36 .
2 Al 4d 28 S 8i 2.38 .
3 Al 4d 4 Al 4d 3.47 .
3 Al 4d 5 Fe 4b 3.44 .
3 Al 4d 6 Fe 4b 3.44 .
3 Al 4d 7 Fe 4b 3.44 .
3 Al 4d 8 Fe 4b 3.44 .
3 Al 4d 9 Fe 4c 3.51 .
3 Al 4d 10 Fe 4c 4.94 .
3 Al 4d 11 Fe 4c 4.79 .
3 Al 4d 12 Fe 4c 5.92 .
3 Al 4d 13 S 8h 5.32 .
3 Al 4d 14 S 8h 5.32 .
3 Al 4d 15 S 8h 5.32 .
3 Al 4d 16 S 8h 2.44 .
3 Al 4d 17 S 8h 2.44 .
3 Al 4d 18 S 8h 2.44 .
3 Al 4d 19 S 8h 2.44 .
3 Al 4d 20 S 8h 5.32 .
3 Al 4d 21 S 8i 4.27 .
3 Al 4d 22 S 8i 4.27 .
3 Al 4d 23 S 8i 5.36 .
3 Al 4d 24 S 8i 2.38 .
3 Al 4d 25 S 8i 4.02 .
3 Al 4d 26 S 8i 4.02 .
3 Al 4d 27 S 8i 2.38 .
3 Al 4d 28 S 8i 5.36 .
4 Al 4d 5 Fe 4b 3.44 .
4 Al 4d 6 Fe 4b 3.44 .
4 Al 4d 7 Fe 4b 3.44 .
4 Al 4d 8 Fe 4b 3.44 .
4 Al 4d 9 Fe 4c 4.94 .
4 Al 4d 10 Fe 4c 3.51 .
4 Al 4d 11 Fe 4c 5.92 .
4 Al 4d 12 Fe 4c 4.79 .
4 Al 4d 13 S 8h 5.32 .
4 Al 4d 14 S 8h 5.32 .
4 Al 4d 15 S 8h 5.32 .
4 Al 4d 16 S 8h 2.44 .
4 Al 4d 17 S 8h 2.44 .
4 Al 4d 18 S 8h 2.44 .
4 Al 4d 19 S 8h 2.44 .
4 Al 4d 20 S 8h 5.32 .
4 Al 4d 21 S 8i 5.36 .
4 Al 4d 22 S 8i 5.36 .
4 Al 4d 23 S 8i 4.27 .
4 Al 4d 24 S 8i 4.02 .
4 Al 4d 25 S 8i 2.38 .
4 Al 4d 26 S 8i 2.38 .
4 Al 4d 27 S 8i 4.02 .
4 Al 4d 28 S 8i 4.27 .
5 Fe 4b 6 Fe 4b 6.88 .
5 Fe 4b 7 Fe 4b 3.51 .
5 Fe 4b 8 Fe 4b 5.92 .
5 Fe 4b 9 Fe 4c 3.44 .
5 Fe 4b 10 Fe 4c 3.44 .
5 Fe 4b 11 Fe 4c 3.44 .
5 Fe 4b 12 Fe 4c 3.44 .
5 Fe 4b 13 S 8h 2.30 .
5 Fe 4b 14 S 8h 5.50 .
5 Fe 4b 15 S 8h 4.15 .
5 Fe 4b 16 S 8h 4.15 .
5 Fe 4b 17 S 8h 2.30 .
5 Fe 4b 18 S 8h 5.50 .
5 Fe 4b 19 S 8h 4.28 .
5 Fe 4b 20 S 8h 4.28 .
5 Fe 4b 21 S 8i 2.32 .
5 Fe 4b 22 S 8i 5.44 .
5 Fe 4b 23 S 8i 2.32 .
5 Fe 4b 24 S 8i 2.32 .
5 Fe 4b 25 S 8i 2.32 .
5 Fe 4b 26 S 8i 5.44 .
5 Fe 4b 27 S 8i 5.44 .
5 Fe 4b 28 S 8i 5.44 .
6 Fe 4b 7 Fe 4b 5.92 .
6 Fe 4b 8 Fe 4b 3.51 .
6 Fe 4b 9 Fe 4c 3.44 .
6 Fe 4b 10 Fe 4c 3.44 .
6 Fe 4b 11 Fe 4c 3.44 .
6 Fe 4b 12 Fe 4c 3.44 .
6 Fe 4b 13 S 8h 5.50 .
6 Fe 4b 14 S 8h 2.30 .
6 Fe 4b 15 S 8h 4.28 .
6 Fe 4b 16 S 8h 4.28 .
6 Fe 4b 17 S 8h 5.50 .
6 Fe 4b 18 S 8h 2.30 .
6 Fe 4b 19 S 8h 4.15 .
6 Fe 4b 20 S 8h 4.15 .
6 Fe 4b 21 S 8i 5.44 .
6 Fe 4b 22 S 8i 2.32 .
6 Fe 4b 23 S 8i 5.44 .
6 Fe 4b 24 S 8i 5.44 .
6 Fe 4b 25 S 8i 5.44 .
6 Fe 4b 26 S 8i 2.32 .
6 Fe 4b 27 S 8i 2.32 .
6 Fe 4b 28 S 8i 2.32 .
7 Fe 4b 8 Fe 4b 6.88 .
7 Fe 4b 9 Fe 4c 3.44 .
7 Fe 4b 10 Fe 4c 3.44 .
7 Fe 4b 11 Fe 4c 3.44 .
7 Fe 4b 12 Fe 4c 3.44 .
7 Fe 4b 13 S 8h 4.15 .
7 Fe 4b 14 S 8h 4.28 .
7 Fe 4b 15 S 8h 2.30 .
7 Fe 4b 16 S 8h 2.30 .
7 Fe 4b 17 S 8h 4.15 .
7 Fe 4b 18 S 8h 4.28 .
7 Fe 4b 19 S 8h 5.50 .
7 Fe 4b 20 S 8h 5.50 .
7 Fe 4b 21 S 8i 2.32 .
7 Fe 4b 22 S 8i 5.44 .
7 Fe 4b 23 S 8i 2.32 .
7 Fe 4b 24 S 8i 2.32 .
7 Fe 4b 25 S 8i 2.32 .
7 Fe 4b 26 S 8i 5.44 .
7 Fe 4b 27 S 8i 5.44 .
7 Fe 4b 28 S 8i 5.44 .
8 Fe 4b 9 Fe 4c 3.44 .
8 Fe 4b 10 Fe 4c 3.44 .
8 Fe 4b 11 Fe 4c 3.44 .
8 Fe 4b 12 Fe 4c 3.44 .
8 Fe 4b 13 S 8h 4.28 .
8 Fe 4b 14 S 8h 4.15 .
8 Fe 4b 15 S 8h 5.50 .
8 Fe 4b 16 S 8h 5.50 .
8 Fe 4b 17 S 8h 4.28 .
8 Fe 4b 18 S 8h 4.15 .
8 Fe 4b 19 S 8h 2.30 .
8 Fe 4b 20 S 8h 2.30 .
8 Fe 4b 21 S 8i 5.44 .
8 Fe 4b 22 S 8i 2.32 .
8 Fe 4b 23 S 8i 5.44 .
8 Fe 4b 24 S 8i 5.44 .
8 Fe 4b 25 S 8i 5.44 .
8 Fe 4b 26 S 8i 2.32 .
8 Fe 4b 27 S 8i 2.32 .
8 Fe 4b 28 S 8i 2.32 .
9 Fe 4c 10 Fe 4c 3.47 .
9 Fe 4c 11 Fe 4c 5.94 .
9 Fe 4c 12 Fe 4c 6.88 .
9 Fe 4c 13 S 8h 5.29 .
9 Fe 4c 14 S 8h 5.29 .
9 Fe 4c 15 S 8h 5.29 .
9 Fe 4c 16 S 8h 2.50 .
9 Fe 4c 17 S 8h 2.50 .
9 Fe 4c 18 S 8h 2.50 .
9 Fe 4c 19 S 8h 2.50 .
9 Fe 4c 20 S 8h 5.29 .
9 Fe 4c 21 S 8i 2.43 .
9 Fe 4c 22 S 8i 2.43 .
9 Fe 4c 23 S 8i 4.05 .
9 Fe 4c 24 S 8i 4.24 .
9 Fe 4c 25 S 8i 5.34 .
9 Fe 4c 26 S 8i 5.34 .
9 Fe 4c 27 S 8i 4.24 .
9 Fe 4c 28 S 8i 4.05 .
10 Fe 4c 11 Fe 4c 6.88 .
10 Fe 4c 12 Fe 4c 5.94 .
10 Fe 4c 13 S 8h 5.29 .
10 Fe 4c 14 S 8h 5.29 .
10 Fe 4c 15 S 8h 5.29 .
10 Fe 4c 16 S 8h 2.50 .
10 Fe 4c 17 S 8h 2.50 .
10 Fe 4c 18 S 8h 2.50 .
10 Fe 4c 19 S 8h 2.50 .
10 Fe 4c 20 S 8h 5.29 .
10 Fe 4c 21 S 8i 4.05 .
10 Fe 4c 22 S 8i 4.05 .
10 Fe 4c 23 S 8i 2.43 .
10 Fe 4c 24 S 8i 5.34 .
10 Fe 4c 25 S 8i 4.24 .
10 Fe 4c 26 S 8i 4.24 .
10 Fe 4c 27 S 8i 5.34 .
10 Fe 4c 28 S 8i 2.43 .
11 Fe 4c 12 Fe 4c 3.47 .
11 Fe 4c 13 S 8h 2.50 .
11 Fe 4c 14 S 8h 2.50 .
11 Fe 4c 15 S 8h 2.50 .
11 Fe 4c 16 S 8h 5.29 .
11 Fe 4c 17 S 8h 5.29 .
11 Fe 4c 18 S 8h 5.29 .
11 Fe 4c 19 S 8h 5.29 .
11 Fe 4c 20 S 8h 2.50 .
11 Fe 4c 21 S 8i 4.24 .
11 Fe 4c 22 S 8i 4.24 .
11 Fe 4c 23 S 8i 5.34 .
11 Fe 4c 24 S 8i 2.43 .
11 Fe 4c 25 S 8i 4.05 .
11 Fe 4c 26 S 8i 4.05 .
11 Fe 4c 27 S 8i 2.43 .
11 Fe 4c 28 S 8i 5.34 .
12 Fe 4c 13 S 8h 2.50 .
12 Fe 4c 14 S 8h 2.50 .
12 Fe 4c 15 S 8h 2.50 .
12 Fe 4c 16 S 8h 5.29 .
12 Fe 4c 17 S 8h 5.29 .
12 Fe 4c 18 S 8h 5.29 .
12 Fe 4c 19 S 8h 5.29 .
12 Fe 4c 20 S 8h 2.50 .
12 Fe 4c 21 S 8i 5.34 .
12 Fe 4c 22 S 8i 5.34 .
12 Fe 4c 23 S 8i 4.24 .
12 Fe 4c 24 S 8i 4.05 .
12 Fe 4c 25 S 8i 2.43 .
12 Fe 4c 26 S 8i 2.43 .
12 Fe 4c 27 S 8i 4.05 .
12 Fe 4c 28 S 8i 4.24 .
13 S 8h 14 S 8h 4.87 .
13 S 8h 15 S 8h 3.41 .
13 S 8h 16 S 8h 5.78 .
13 S 8h 17 S 8h 4.60 .
13 S 8h 18 S 8h 6.88 .
13 S 8h 19 S 8h 5.92 .
13 S 8h 20 S 8h 3.48 .
13 S 8h 21 S 8i 3.22 .
13 S 8h 22 S 8i 3.58 .
13 S 8h 23 S 8i 3.22 .
13 S 8h 24 S 8i 3.30 .
13 S 8h 25 S 8i 3.30 .
13 S 8h 26 S 8i 3.66 .
13 S 8h 27 S 8i 3.66 .
13 S 8h 28 S 8i 3.58 .
14 S 8h 15 S 8h 3.48 .
14 S 8h 16 S 8h 5.92 .
14 S 8h 17 S 8h 6.88 .
14 S 8h 18 S 8h 4.60 .
14 S 8h 19 S 8h 5.78 .
14 S 8h 20 S 8h 3.41 .
14 S 8h 21 S 8i 3.58 .
14 S 8h 22 S 8i 3.22 .
14 S 8h 23 S 8i 3.58 .
14 S 8h 24 S 8i 3.66 .
14 S 8h 25 S 8i 3.66 .
14 S 8h 26 S 8i 3.30 .
14 S 8h 27 S 8i 3.30 .
14 S 8h 28 S 8i 3.22 .
15 S 8h 16 S 8h 4.60 .
15 S 8h 17 S 8h 5.78 .
15 S 8h 18 S 8h 5.92 .
15 S 8h 19 S 8h 6.88 .
15 S 8h 20 S 8h 4.87 .
15 S 8h 21 S 8i 3.22 .
15 S 8h 22 S 8i 3.58 .
15 S 8h 23 S 8i 3.22 .
15 S 8h 24 S 8i 3.30 .
15 S 8h 25 S 8i 3.30 .
15 S 8h 26 S 8i 3.66 .
15 S 8h 27 S 8i 3.66 .
15 S 8h 28 S 8i 3.58 .
16 S 8h 17 S 8h 3.41 .
16 S 8h 18 S 8h 3.48 .
16 S 8h 19 S 8h 4.87 .
16 S 8h 20 S 8h 6.88 .
16 S 8h 21 S 8i 3.30 .
16 S 8h 22 S 8i 3.66 .
16 S 8h 23 S 8i 3.30 .
16 S 8h 24 S 8i 3.22 .
16 S 8h 25 S 8i 3.22 .
16 S 8h 26 S 8i 3.58 .
16 S 8h 27 S 8i 3.58 .
16 S 8h 28 S 8i 3.66 .
17 S 8h 18 S 8h 4.87 .
17 S 8h 19 S 8h 3.48 .
17 S 8h 20 S 8h 5.92 .
17 S 8h 21 S 8i 3.30 .
17 S 8h 22 S 8i 3.66 .
17 S 8h 23 S 8i 3.30 .
17 S 8h 24 S 8i 3.22 .
17 S 8h 25 S 8i 3.22 .
17 S 8h 26 S 8i 3.58 .
17 S 8h 27 S 8i 3.58 .
17 S 8h 28 S 8i 3.66 .
18 S 8h 19 S 8h 3.41 .
18 S 8h 20 S 8h 5.78 .
18 S 8h 21 S 8i 3.66 .
18 S 8h 22 S 8i 3.30 .
18 S 8h 23 S 8i 3.66 .
18 S 8h 24 S 8i 3.58 .
18 S 8h 25 S 8i 3.58 .
18 S 8h 26 S 8i 3.22 .
18 S 8h 27 S 8i 3.22 .
18 S 8h 28 S 8i 3.30 .
19 S 8h 20 S 8h 4.60 .
19 S 8h 21 S 8i 3.66 .
19 S 8h 22 S 8i 3.30 .
19 S 8h 23 S 8i 3.66 .
19 S 8h 24 S 8i 3.58 .
19 S 8h 25 S 8i 3.58 .
19 S 8h 26 S 8i 3.22 .
19 S 8h 27 S 8i 3.22 .
19 S 8h 28 S 8i 3.30 .
20 S 8h 21 S 8i 3.58 .
20 S 8h 22 S 8i 3.22 .
20 S 8h 23 S 8i 3.58 .
20 S 8h 24 S 8i 3.66 .
20 S 8h 25 S 8i 3.66 .
20 S 8h 26 S 8i 3.30 .
20 S 8h 27 S 8i 3.30 .
20 S 8h 28 S 8i 3.22 .
21 S 8i 22 S 8i 4.76 .
21 S 8i 23 S 8i 3.02 .
21 S 8i 24 S 8i 3.51 .
21 S 8i 25 S 8i 4.63 .
21 S 8i 26 S 8i 6.88 .
21 S 8i 27 S 8i 5.95 .
21 S 8i 28 S 8i 5.88 .
22 S 8i 23 S 8i 5.88 .
22 S 8i 24 S 8i 5.95 .
22 S 8i 25 S 8i 6.88 .
22 S 8i 26 S 8i 4.63 .
22 S 8i 27 S 8i 3.51 .
22 S 8i 28 S 8i 3.02 .
23 S 8i 24 S 8i 4.63 .
23 S 8i 25 S 8i 3.51 .
23 S 8i 26 S 8i 5.95 .
23 S 8i 27 S 8i 6.88 .
23 S 8i 28 S 8i 4.76 .
24 S 8i 25 S 8i 3.02 .
24 S 8i 26 S 8i 5.88 .
24 S 8i 27 S 8i 4.76 .
24 S 8i 28 S 8i 6.88 .
25 S 8i 26 S 8i 4.76 .
25 S 8i 27 S 8i 5.88 .
25 S 8i 28 S 8i 5.95 .
26 S 8i 27 S 8i 3.02 .
26 S 8i 28 S 8i 3.51 .
27 S 8i 28 S 8i 4.63 .
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-1045438
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: