Material:

Mn2SiS4

ID:

MMD-3042

Explore database:

Compounds with the same formula: Mn2SiS4 (1 entry found)
Compounds with the same elements: Mn-Si-S (1 entry 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

Mn2SiS4

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)

12.7402

b (Å)

7.4560

c (Å)

5.9430

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

564.525

Density (g/cm3)

3.132

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-576.1 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: Mn2SiS4

1 entry found

Compounds with the same elements: Mn-Si-S

1 entry found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Si-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

39.99 μB/cell

Averaged magnetic moment

1.43 μB/atom

Magnetic polarization, Js = μ0Ms

0.83 T (= 660.5 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 Mn 4c 0.007860 0.750000 0.731455 4.31 . .
2 Mn 4c 0.507860 0.250000 0.768545 4.31 . .
3 Mn 4c 0.992140 0.250000 0.268545 4.31 . .
4 Mn 4c 0.492140 0.750000 0.231455 4.31 . .
5 Mn 4a 0.500000 0.500000 0.500000 4.29 . .
6 Mn 4a 0.000000 0.500000 0.000000 4.29 . .
7 Mn 4a 0.500000 0.000000 0.500000 4.29 . .
8 Mn 4a 0.000000 0.000000 0.000000 4.29 . .
9 Si 4c 0.408135 0.250000 0.089966 0.04 . .
10 Si 4c 0.591865 0.750000 0.910034 0.04 . .
11 Si 4c 0.091865 0.250000 0.589966 0.04 . .
12 Si 4c 0.908135 0.750000 0.410034 0.04 . .
13 S 8d 0.746234 0.523954 0.833115 0.08 . .
14 S 8d 0.246234 0.476046 0.666885 0.08 . .
15 S 8d 0.253766 0.023954 0.166885 0.08 . .
16 S 8d 0.753766 0.976046 0.333115 0.08 . .
17 S 8d 0.246234 0.023954 0.666885 0.08 . .
18 S 8d 0.253766 0.476046 0.166885 0.08 . .
19 S 8d 0.746234 0.976046 0.833115 0.08 . .
20 S 8d 0.753766 0.523954 0.333115 0.08 . .
21 S 4c 0.265487 0.750000 0.407408 0.08 . .
22 S 4c 0.765487 0.250000 0.092592 0.08 . .
23 S 4c 0.734513 0.250000 0.592592 0.08 . .
24 S 4c 0.234513 0.750000 0.907408 0.08 . .
25 S 4c 0.762799 0.750000 0.565289 0.08 . .
26 S 4c 0.262799 0.250000 0.934711 0.08 . .
27 S 4c 0.237201 0.250000 0.434711 0.08 . .
28 S 4c 0.737201 0.750000 0.065289 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 Mn 4c 2 Mn 4c 7.38 .
1 Mn 4c 3 Mn 4c 4.64 .
1 Mn 4c 4 Mn 4c 6.85 .
1 Mn 4c 5 Mn 4a 6.68 .
1 Mn 4c 6 Mn 4a 2.46 .
1 Mn 4c 7 Mn 4a 6.68 .
1 Mn 4c 8 Mn 4a 2.46 .
1 Mn 4c 9 Si 4c 6.67 .
1 Mn 4c 10 Si 4c 5.41 .
1 Mn 4c 11 Si 4c 3.97 .
1 Mn 4c 12 Si 4c 2.29 .
1 Mn 4c 13 S 8d 3.78 .
1 Mn 4c 14 S 8d 3.68 .
1 Mn 4c 15 S 8d 4.55 .
1 Mn 4c 16 S 8d 4.35 .
1 Mn 4c 17 S 8d 3.68 .
1 Mn 4c 18 S 8d 4.55 .
1 Mn 4c 19 S 8d 3.78 .
1 Mn 4c 20 S 8d 4.35 .
1 Mn 4c 21 S 4c 3.81 .
1 Mn 4c 22 S 4c 5.30 .
1 Mn 4c 23 S 4c 5.17 .
1 Mn 4c 24 S 4c 3.07 .
1 Mn 4c 25 S 4c 3.27 .
1 Mn 4c 26 S 4c 5.09 .
1 Mn 4c 27 S 4c 5.05 .
1 Mn 4c 28 S 4c 3.98 .
2 Mn 4c 3 Mn 4c 6.85 .
2 Mn 4c 4 Mn 4c 4.64 .
2 Mn 4c 5 Mn 4a 2.46 .
2 Mn 4c 6 Mn 4a 6.68 .
2 Mn 4c 7 Mn 4a 2.46 .
2 Mn 4c 8 Mn 4a 6.68 .
2 Mn 4c 9 Si 4c 2.29 .
2 Mn 4c 10 Si 4c 3.97 .
2 Mn 4c 11 Si 4c 5.41 .
2 Mn 4c 12 Si 4c 6.67 .
2 Mn 4c 13 S 8d 3.68 .
2 Mn 4c 14 S 8d 3.78 .
2 Mn 4c 15 S 8d 4.35 .
2 Mn 4c 16 S 8d 4.55 .
2 Mn 4c 17 S 8d 3.78 .
2 Mn 4c 18 S 8d 4.35 .
2 Mn 4c 19 S 8d 3.68 .
2 Mn 4c 20 S 8d 4.55 .
2 Mn 4c 21 S 4c 5.30 .
2 Mn 4c 22 S 4c 3.81 .
2 Mn 4c 23 S 4c 3.07 .
2 Mn 4c 24 S 4c 5.17 .
2 Mn 4c 25 S 4c 5.09 .
2 Mn 4c 26 S 4c 3.27 .
2 Mn 4c 27 S 4c 3.98 .
2 Mn 4c 28 S 4c 5.05 .
3 Mn 4c 4 Mn 4c 7.38 .
3 Mn 4c 5 Mn 4a 6.68 .
3 Mn 4c 6 Mn 4a 2.46 .
3 Mn 4c 7 Mn 4a 6.68 .
3 Mn 4c 8 Mn 4a 2.46 .
3 Mn 4c 9 Si 4c 5.41 .
3 Mn 4c 10 Si 4c 6.67 .
3 Mn 4c 11 Si 4c 2.29 .
3 Mn 4c 12 Si 4c 3.97 .
3 Mn 4c 13 S 8d 4.55 .
3 Mn 4c 14 S 8d 4.35 .
3 Mn 4c 15 S 8d 3.78 .
3 Mn 4c 16 S 8d 3.68 .
3 Mn 4c 17 S 8d 4.35 .
3 Mn 4c 18 S 8d 3.78 .
3 Mn 4c 19 S 8d 4.55 .
3 Mn 4c 20 S 8d 3.68 .
3 Mn 4c 21 S 4c 5.17 .
3 Mn 4c 22 S 4c 3.07 .
3 Mn 4c 23 S 4c 3.81 .
3 Mn 4c 24 S 4c 5.30 .
3 Mn 4c 25 S 4c 5.05 .
3 Mn 4c 26 S 4c 3.98 .
3 Mn 4c 27 S 4c 3.27 .
3 Mn 4c 28 S 4c 5.09 .
4 Mn 4c 5 Mn 4a 2.46 .
4 Mn 4c 6 Mn 4a 6.68 .
4 Mn 4c 7 Mn 4a 2.46 .
4 Mn 4c 8 Mn 4a 6.68 .
4 Mn 4c 9 Si 4c 3.97 .
4 Mn 4c 10 Si 4c 2.29 .
4 Mn 4c 11 Si 4c 6.67 .
4 Mn 4c 12 Si 4c 5.41 .
4 Mn 4c 13 S 8d 4.35 .
4 Mn 4c 14 S 8d 4.55 .
4 Mn 4c 15 S 8d 3.68 .
4 Mn 4c 16 S 8d 3.78 .
4 Mn 4c 17 S 8d 4.55 .
4 Mn 4c 18 S 8d 3.68 .
4 Mn 4c 19 S 8d 4.35 .
4 Mn 4c 20 S 8d 3.78 .
4 Mn 4c 21 S 4c 3.07 .
4 Mn 4c 22 S 4c 5.17 .
4 Mn 4c 23 S 4c 5.30 .
4 Mn 4c 24 S 4c 3.81 .
4 Mn 4c 25 S 4c 3.98 .
4 Mn 4c 26 S 4c 5.05 .
4 Mn 4c 27 S 4c 5.09 .
4 Mn 4c 28 S 4c 3.27 .
5 Mn 4a 6 Mn 4a 7.03 .
5 Mn 4a 7 Mn 4a 3.73 .
5 Mn 4a 8 Mn 4a 7.96 .
5 Mn 4a 9 Si 4c 3.28 .
5 Mn 4a 10 Si 4c 3.28 .
5 Mn 4a 11 Si 4c 5.55 .
5 Mn 4a 12 Si 4c 5.55 .
5 Mn 4a 13 S 8d 3.71 .
5 Mn 4a 14 S 8d 3.39 .
5 Mn 4a 15 S 8d 5.13 .
5 Mn 4a 16 S 8d 4.90 .
5 Mn 4a 17 S 8d 4.90 .
5 Mn 4a 18 S 8d 3.71 .
5 Mn 4a 19 S 8d 5.13 .
5 Mn 4a 20 S 8d 3.39 .
5 Mn 4a 21 S 4c 3.56 .
5 Mn 4a 22 S 4c 4.56 .
5 Mn 4a 23 S 4c 3.56 .
5 Mn 4a 24 S 4c 4.56 .
5 Mn 4a 25 S 4c 3.85 .
5 Mn 4a 26 S 4c 4.39 .
5 Mn 4a 27 S 4c 3.85 .
5 Mn 4a 28 S 4c 4.39 .
6 Mn 4a 7 Mn 4a 7.96 .
6 Mn 4a 8 Mn 4a 3.73 .
6 Mn 4a 9 Si 4c 5.55 .
6 Mn 4a 10 Si 4c 5.55 .
6 Mn 4a 11 Si 4c 3.28 .
6 Mn 4a 12 Si 4c 3.28 .
6 Mn 4a 13 S 8d 3.39 .
6 Mn 4a 14 S 8d 3.71 .
6 Mn 4a 15 S 8d 4.90 .
6 Mn 4a 16 S 8d 5.13 .
6 Mn 4a 17 S 8d 5.13 .
6 Mn 4a 18 S 8d 3.39 .
6 Mn 4a 19 S 8d 4.90 .
6 Mn 4a 20 S 8d 3.71 .
6 Mn 4a 21 S 4c 4.56 .
6 Mn 4a 22 S 4c 3.56 .
6 Mn 4a 23 S 4c 4.56 .
6 Mn 4a 24 S 4c 3.56 .
6 Mn 4a 25 S 4c 4.39 .
6 Mn 4a 26 S 4c 3.85 .
6 Mn 4a 27 S 4c 4.39 .
6 Mn 4a 28 S 4c 3.85 .
7 Mn 4a 8 Mn 4a 7.03 .
7 Mn 4a 9 Si 4c 3.28 .
7 Mn 4a 10 Si 4c 3.28 .
7 Mn 4a 11 Si 4c 5.55 .
7 Mn 4a 12 Si 4c 5.55 .
7 Mn 4a 13 S 8d 5.13 .
7 Mn 4a 14 S 8d 4.90 .
7 Mn 4a 15 S 8d 3.71 .
7 Mn 4a 16 S 8d 3.39 .
7 Mn 4a 17 S 8d 3.39 .
7 Mn 4a 18 S 8d 5.13 .
7 Mn 4a 19 S 8d 3.71 .
7 Mn 4a 20 S 8d 4.90 .
7 Mn 4a 21 S 4c 3.56 .
7 Mn 4a 22 S 4c 4.56 .
7 Mn 4a 23 S 4c 3.56 .
7 Mn 4a 24 S 4c 4.56 .
7 Mn 4a 25 S 4c 3.85 .
7 Mn 4a 26 S 4c 4.39 .
7 Mn 4a 27 S 4c 3.85 .
7 Mn 4a 28 S 4c 4.39 .
8 Mn 4a 9 Si 4c 5.55 .
8 Mn 4a 10 Si 4c 5.55 .
8 Mn 4a 11 Si 4c 3.28 .
8 Mn 4a 12 Si 4c 3.28 .
8 Mn 4a 13 S 8d 4.90 .
8 Mn 4a 14 S 8d 5.13 .
8 Mn 4a 15 S 8d 3.39 .
8 Mn 4a 16 S 8d 3.71 .
8 Mn 4a 17 S 8d 3.71 .
8 Mn 4a 18 S 8d 4.90 .
8 Mn 4a 19 S 8d 3.39 .
8 Mn 4a 20 S 8d 5.13 .
8 Mn 4a 21 S 4c 4.56 .
8 Mn 4a 22 S 4c 3.56 .
8 Mn 4a 23 S 4c 4.56 .
8 Mn 4a 24 S 4c 3.56 .
8 Mn 4a 25 S 4c 4.39 .
8 Mn 4a 26 S 4c 3.85 .
8 Mn 4a 27 S 4c 4.39 .
8 Mn 4a 28 S 4c 3.85 .
9 Si 4c 10 Si 4c 4.53 .
9 Si 4c 11 Si 4c 5.01 .
9 Si 4c 12 Si 4c 7.62 .
9 Si 4c 13 S 8d 5.01 .
9 Si 4c 14 S 8d 3.66 .
9 Si 4c 15 S 8d 2.63 .
9 Si 4c 16 S 8d 5.06 .
9 Si 4c 17 S 8d 3.66 .
9 Si 4c 18 S 8d 2.63 .
9 Si 4c 19 S 8d 5.01 .
9 Si 4c 20 S 8d 5.06 .
9 Si 4c 21 S 4c 4.56 .
9 Si 4c 22 S 4c 4.55 .
9 Si 4c 23 S 4c 5.10 .
9 Si 4c 24 S 4c 4.47 .
9 Si 4c 25 S 4c 6.50 .
9 Si 4c 26 S 4c 2.07 .
9 Si 4c 27 S 4c 2.99 .
9 Si 4c 28 S 4c 5.61 .
10 Si 4c 11 Si 4c 7.62 .
10 Si 4c 12 Si 4c 5.01 .
10 Si 4c 13 S 8d 2.63 .
10 Si 4c 14 S 8d 5.06 .
10 Si 4c 15 S 8d 5.01 .
10 Si 4c 16 S 8d 3.66 .
10 Si 4c 17 S 8d 5.06 .
10 Si 4c 18 S 8d 5.01 .
10 Si 4c 19 S 8d 2.63 .
10 Si 4c 20 S 8d 3.66 .
10 Si 4c 21 S 4c 5.10 .
10 Si 4c 22 S 4c 4.47 .
10 Si 4c 23 S 4c 4.56 .
10 Si 4c 24 S 4c 4.55 .
10 Si 4c 25 S 4c 2.99 .
10 Si 4c 26 S 4c 5.61 .
10 Si 4c 27 S 4c 6.50 .
10 Si 4c 28 S 4c 2.07 .
11 Si 4c 12 Si 4c 4.53 .
11 Si 4c 13 S 8d 5.06 .
11 Si 4c 14 S 8d 2.63 .
11 Si 4c 15 S 8d 3.66 .
11 Si 4c 16 S 8d 5.01 .
11 Si 4c 17 S 8d 2.63 .
11 Si 4c 18 S 8d 3.66 .
11 Si 4c 19 S 8d 5.06 .
11 Si 4c 20 S 8d 5.01 .
11 Si 4c 21 S 4c 4.47 .
11 Si 4c 22 S 4c 5.10 .
11 Si 4c 23 S 4c 4.55 .
11 Si 4c 24 S 4c 4.56 .
11 Si 4c 25 S 4c 5.61 .
11 Si 4c 26 S 4c 2.99 .
11 Si 4c 27 S 4c 2.07 .
11 Si 4c 28 S 4c 6.50 .
12 Si 4c 13 S 8d 3.66 .
12 Si 4c 14 S 8d 5.01 .
12 Si 4c 15 S 8d 5.06 .
12 Si 4c 16 S 8d 2.63 .
12 Si 4c 17 S 8d 5.01 .
12 Si 4c 18 S 8d 5.06 .
12 Si 4c 19 S 8d 3.66 .
12 Si 4c 20 S 8d 2.63 .
12 Si 4c 21 S 4c 4.55 .
12 Si 4c 22 S 4c 4.56 .
12 Si 4c 23 S 4c 4.47 .
12 Si 4c 24 S 4c 5.10 .
12 Si 4c 25 S 4c 2.07 .
12 Si 4c 26 S 4c 6.50 .
12 Si 4c 27 S 4c 5.61 .
12 Si 4c 28 S 4c 2.99 .
13 S 8d 14 S 8d 6.46 .
13 S 8d 15 S 8d 7.56 .
13 S 8d 16 S 8d 4.49 .
13 S 8d 17 S 8d 7.45 .
13 S 8d 18 S 8d 6.59 .
13 S 8d 19 S 8d 3.37 .
13 S 8d 20 S 8d 2.97 .
13 S 8d 21 S 4c 6.84 .
13 S 8d 22 S 4c 2.57 .
13 S 8d 23 S 4c 2.50 .
13 S 8d 24 S 4c 6.46 .
13 S 8d 25 S 4c 2.33 .
13 S 8d 26 S 4c 6.52 .
13 S 8d 27 S 4c 6.99 .
13 S 8d 28 S 4c 2.18 .
14 S 8d 15 S 8d 4.49 .
14 S 8d 16 S 8d 7.56 .
14 S 8d 17 S 8d 3.37 .
14 S 8d 18 S 8d 2.97 .
14 S 8d 19 S 8d 7.45 .
14 S 8d 20 S 8d 6.59 .
14 S 8d 21 S 4c 2.57 .
14 S 8d 22 S 4c 6.84 .
14 S 8d 23 S 4c 6.46 .
14 S 8d 24 S 4c 2.50 .
14 S 8d 25 S 4c 6.52 .
14 S 8d 26 S 4c 2.33 .
14 S 8d 27 S 4c 2.18 .
14 S 8d 28 S 4c 6.99 .
15 S 8d 16 S 8d 6.46 .
15 S 8d 17 S 8d 2.97 .
15 S 8d 18 S 8d 3.37 .
15 S 8d 19 S 8d 6.59 .
15 S 8d 20 S 8d 7.45 .
15 S 8d 21 S 4c 2.50 .
15 S 8d 22 S 4c 6.46 .
15 S 8d 23 S 4c 6.84 .
15 S 8d 24 S 4c 2.57 .
15 S 8d 25 S 4c 6.99 .
15 S 8d 26 S 4c 2.18 .
15 S 8d 27 S 4c 2.33 .
15 S 8d 28 S 4c 6.52 .
16 S 8d 17 S 8d 6.59 .
16 S 8d 18 S 8d 7.45 .
16 S 8d 19 S 8d 2.97 .
16 S 8d 20 S 8d 3.37 .
16 S 8d 21 S 4c 6.46 .
16 S 8d 22 S 4c 2.50 .
16 S 8d 23 S 4c 2.57 .
16 S 8d 24 S 4c 6.84 .
16 S 8d 25 S 4c 2.18 .
16 S 8d 26 S 4c 6.99 .
16 S 8d 27 S 4c 6.52 .
16 S 8d 28 S 4c 2.33 .
17 S 8d 18 S 8d 4.49 .
17 S 8d 19 S 8d 6.46 .
17 S 8d 20 S 8d 7.56 .
17 S 8d 21 S 4c 2.57 .
17 S 8d 22 S 4c 6.84 .
17 S 8d 23 S 4c 6.46 .
17 S 8d 24 S 4c 2.50 .
17 S 8d 25 S 4c 6.52 .
17 S 8d 26 S 4c 2.33 .
17 S 8d 27 S 4c 2.18 .
17 S 8d 28 S 4c 6.99 .
18 S 8d 19 S 8d 7.56 .
18 S 8d 20 S 8d 6.46 .
18 S 8d 21 S 4c 2.50 .
18 S 8d 22 S 4c 6.46 .
18 S 8d 23 S 4c 6.84 .
18 S 8d 24 S 4c 2.57 .
18 S 8d 25 S 4c 6.99 .
18 S 8d 26 S 4c 2.18 .
18 S 8d 27 S 4c 2.33 .
18 S 8d 28 S 4c 6.52 .
19 S 8d 20 S 8d 4.49 .
19 S 8d 21 S 4c 6.84 .
19 S 8d 22 S 4c 2.57 .
19 S 8d 23 S 4c 2.50 .
19 S 8d 24 S 4c 6.46 .
19 S 8d 25 S 4c 2.33 .
19 S 8d 26 S 4c 6.52 .
19 S 8d 27 S 4c 6.99 .
19 S 8d 28 S 4c 2.18 .
20 S 8d 21 S 4c 6.46 .
20 S 8d 22 S 4c 2.50 .
20 S 8d 23 S 4c 2.57 .
20 S 8d 24 S 4c 6.84 .
20 S 8d 25 S 4c 2.18 .
20 S 8d 26 S 4c 6.99 .
20 S 8d 27 S 4c 6.52 .
20 S 8d 28 S 4c 2.33 .
21 S 4c 22 S 4c 7.61 .
21 S 4c 23 S 4c 7.13 .
21 S 4c 24 S 4c 3.00 .
21 S 4c 25 S 4c 6.40 .
21 S 4c 26 S 4c 4.67 .
21 S 4c 27 S 4c 3.75 .
21 S 4c 28 S 4c 6.34 .
22 S 4c 23 S 4c 3.00 .
22 S 4c 24 S 4c 7.13 .
22 S 4c 25 S 4c 4.67 .
22 S 4c 26 S 4c 6.40 .
22 S 4c 27 S 4c 6.34 .
22 S 4c 28 S 4c 3.75 .
23 S 4c 24 S 4c 7.61 .
23 S 4c 25 S 4c 3.75 .
23 S 4c 26 S 4c 6.34 .
23 S 4c 27 S 4c 6.40 .
23 S 4c 28 S 4c 4.67 .
24 S 4c 25 S 4c 6.34 .
24 S 4c 26 S 4c 3.75 .
24 S 4c 27 S 4c 4.67 .
24 S 4c 28 S 4c 6.40 .
25 S 4c 26 S 4c 7.70 .
25 S 4c 27 S 4c 7.14 .
25 S 4c 28 S 4c 2.99 .
26 S 4c 27 S 4c 2.99 .
26 S 4c 28 S 4c 7.14 .
27 S 4c 28 S 4c 7.70 .
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-5056
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