Material:

Fe2SiS4

ID:

MMD-2405

Explore database:

Compounds with the same formula: Fe2SiS4 (4 entries found)
Compounds with the same elements: Fe-Si-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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe2SiS4

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)

12.1665

b (Å)

7.0269

c (Å)

5.8082

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

496.558

Density (g/cm3)

3.585

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-342.9 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: Fe2SiS4

4 entries found

Compounds with the same elements: Fe-Si-S

4 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Si-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

27.09 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.64 T (= 509.3 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 Fe 4c 0.507174 0.750000 0.737904 2.90 . .
2 Fe 4c 0.007174 0.250000 0.762096 2.90 . .
3 Fe 4c 0.000000 0.000000 0.500000 3.05 . .
4 Fe 4c 0.492826 0.250000 0.262096 2.90 . .
5 Fe 4b 0.992826 0.750000 0.237904 2.90 . .
6 Fe 4b 0.500000 0.000000 0.000000 3.05 . .
7 Fe 4b 0.500000 0.500000 0.000000 3.05 . .
8 Fe 4b 0.000000 0.500000 0.500000 3.05 . .
9 Si 4c 0.907702 0.250000 0.087959 0.02 . .
10 Si 4c 0.092298 0.750000 0.912041 0.02 . .
11 Si 4c 0.592298 0.250000 0.587959 0.02 . .
12 Si 4c 0.407702 0.750000 0.412041 0.02 . .
13 S 4c 0.259182 0.750000 0.574584 0.07 . .
14 S 4c 0.222983 0.250000 0.591533 0.10 . .
15 S 4c 0.250774 0.509236 0.832136 0.07 . .
16 S 4c 0.740818 0.250000 0.425416 0.07 . .
17 S 4c 0.750774 0.009236 0.667864 0.07 . .
18 S 4c 0.750774 0.490764 0.667864 0.07 . .
19 S 4c 0.249226 0.509236 0.332136 0.07 . .
20 S 4c 0.277017 0.250000 0.091533 0.10 . .
21 S 8d 0.240818 0.750000 0.074584 0.07 . .
22 S 8d 0.722983 0.750000 0.908467 0.10 . .
23 S 8d 0.250774 0.990764 0.832136 0.07 . .
24 S 8d 0.777017 0.750000 0.408467 0.10 . .
25 S 8d 0.749226 0.009236 0.167864 0.07 . .
26 S 8d 0.759182 0.250000 0.925416 0.07 . .
27 S 8d 0.249226 0.990764 0.332136 0.07 . .
28 S 8d 0.749226 0.490764 0.167864 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 Fe 4c 2 Fe 4c 7.03 .
1 Fe 4c 3 Fe 4c 6.40 .
1 Fe 4c 4 Fe 4c 4.47 .
1 Fe 4c 5 Fe 4b 6.58 .
1 Fe 4c 6 Fe 4b 2.33 .
1 Fe 4c 7 Fe 4b 2.33 .
1 Fe 4c 8 Fe 4b 6.40 .
1 Fe 4c 9 Si 4c 6.34 .
1 Fe 4c 10 Si 4c 5.15 .
1 Fe 4c 11 Si 4c 3.77 .
1 Fe 4c 12 Si 4c 2.25 .
1 Fe 4c 13 S 4c 3.16 .
1 Fe 4c 14 S 4c 5.00 .
1 Fe 4c 15 S 4c 3.59 .
1 Fe 4c 16 S 4c 4.87 .
1 Fe 4c 17 S 4c 3.50 .
1 Fe 4c 18 S 4c 3.50 .
1 Fe 4c 19 S 4c 4.27 .
1 Fe 4c 20 S 4c 4.94 .
1 Fe 4c 21 S 8d 3.78 .
1 Fe 4c 22 S 8d 2.81 .
1 Fe 4c 23 S 8d 3.59 .
1 Fe 4c 24 S 8d 3.80 .
1 Fe 4c 25 S 8d 4.27 .
1 Fe 4c 26 S 8d 4.79 .
1 Fe 4c 27 S 8d 4.27 .
1 Fe 4c 28 S 8d 4.27 .
2 Fe 4c 3 Fe 4c 2.33 .
2 Fe 4c 4 Fe 4c 6.58 .
2 Fe 4c 5 Fe 4b 4.47 .
2 Fe 4c 6 Fe 4b 6.40 .
2 Fe 4c 7 Fe 4b 6.40 .
2 Fe 4c 8 Fe 4b 2.33 .
2 Fe 4c 9 Si 4c 2.25 .
2 Fe 4c 10 Si 4c 3.77 .
2 Fe 4c 11 Si 4c 5.15 .
2 Fe 4c 12 Si 4c 6.34 .
2 Fe 4c 13 S 4c 4.79 .
2 Fe 4c 14 S 4c 2.81 .
2 Fe 4c 15 S 4c 3.50 .
2 Fe 4c 16 S 4c 3.78 .
2 Fe 4c 17 S 4c 3.59 .
2 Fe 4c 18 S 4c 3.59 .
2 Fe 4c 19 S 4c 4.27 .
2 Fe 4c 20 S 4c 3.80 .
2 Fe 4c 21 S 8d 4.87 .
2 Fe 4c 22 S 8d 5.00 .
2 Fe 4c 23 S 8d 3.50 .
2 Fe 4c 24 S 8d 4.94 .
2 Fe 4c 25 S 8d 4.27 .
2 Fe 4c 26 S 8d 3.16 .
2 Fe 4c 27 S 8d 4.27 .
2 Fe 4c 28 S 8d 4.27 .
3 Fe 4c 4 Fe 4c 6.40 .
3 Fe 4c 5 Fe 4b 2.33 .
3 Fe 4c 6 Fe 4b 6.74 .
3 Fe 4c 7 Fe 4b 7.60 .
3 Fe 4c 8 Fe 4b 3.51 .
3 Fe 4c 9 Si 4c 3.17 .
3 Fe 4c 10 Si 4c 3.17 .
3 Fe 4c 11 Si 4c 5.29 .
3 Fe 4c 12 Si 4c 5.29 .
3 Fe 4c 13 S 4c 3.64 .
3 Fe 4c 14 S 4c 3.28 .
3 Fe 4c 15 S 4c 4.99 .
3 Fe 4c 16 S 4c 3.64 .
3 Fe 4c 17 S 4c 3.19 .
3 Fe 4c 18 S 4c 4.69 .
3 Fe 4c 19 S 4c 4.69 .
3 Fe 4c 20 S 4c 4.48 .
3 Fe 4c 21 S 8d 4.22 .
3 Fe 4c 22 S 8d 4.48 .
3 Fe 4c 23 S 8d 3.61 .
3 Fe 4c 24 S 8d 3.28 .
3 Fe 4c 25 S 8d 3.61 .
3 Fe 4c 26 S 8d 4.22 .
3 Fe 4c 27 S 8d 3.19 .
3 Fe 4c 28 S 8d 4.99 .
4 Fe 4c 5 Fe 4b 7.03 .
4 Fe 4c 6 Fe 4b 2.33 .
4 Fe 4c 7 Fe 4b 2.33 .
4 Fe 4c 8 Fe 4b 6.40 .
4 Fe 4c 9 Si 4c 5.15 .
4 Fe 4c 10 Si 4c 6.34 .
4 Fe 4c 11 Si 4c 2.25 .
4 Fe 4c 12 Si 4c 3.77 .
4 Fe 4c 13 S 4c 4.87 .
4 Fe 4c 14 S 4c 3.80 .
4 Fe 4c 15 S 4c 4.27 .
4 Fe 4c 16 S 4c 3.16 .
4 Fe 4c 17 S 4c 4.27 .
4 Fe 4c 18 S 4c 4.27 .
4 Fe 4c 19 S 4c 3.50 .
4 Fe 4c 20 S 4c 2.81 .
4 Fe 4c 21 S 8d 4.79 .
4 Fe 4c 22 S 8d 4.94 .
4 Fe 4c 23 S 8d 4.27 .
4 Fe 4c 24 S 8d 5.00 .
4 Fe 4c 25 S 8d 3.59 .
4 Fe 4c 26 S 8d 3.78 .
4 Fe 4c 27 S 8d 3.50 .
4 Fe 4c 28 S 8d 3.59 .
5 Fe 4b 6 Fe 4b 6.40 .
5 Fe 4b 7 Fe 4b 6.40 .
5 Fe 4b 8 Fe 4b 2.33 .
5 Fe 4b 9 Si 4c 3.77 .
5 Fe 4b 10 Si 4c 2.25 .
5 Fe 4b 11 Si 4c 6.34 .
5 Fe 4b 12 Si 4c 5.15 .
5 Fe 4b 13 S 4c 3.78 .
5 Fe 4b 14 S 4c 4.94 .
5 Fe 4b 15 S 4c 4.27 .
5 Fe 4b 16 S 4c 4.79 .
5 Fe 4b 17 S 4c 4.27 .
5 Fe 4b 18 S 4c 4.27 .
5 Fe 4b 19 S 4c 3.59 .
5 Fe 4b 20 S 4c 5.00 .
5 Fe 4b 21 S 8d 3.16 .
5 Fe 4b 22 S 8d 3.80 .
5 Fe 4b 23 S 8d 4.27 .
5 Fe 4b 24 S 8d 2.81 .
5 Fe 4b 25 S 8d 3.50 .
5 Fe 4b 26 S 8d 4.87 .
5 Fe 4b 27 S 8d 3.59 .
5 Fe 4b 28 S 8d 3.50 .
6 Fe 4b 7 Fe 4b 3.51 .
6 Fe 4b 8 Fe 4b 7.60 .
6 Fe 4b 9 Si 4c 5.29 .
6 Fe 4b 10 Si 4c 5.29 .
6 Fe 4b 11 Si 4c 3.17 .
6 Fe 4b 12 Si 4c 3.17 .
6 Fe 4b 13 S 4c 4.22 .
6 Fe 4b 14 S 4c 4.48 .
6 Fe 4b 15 S 4c 4.69 .
6 Fe 4b 16 S 4c 4.22 .
6 Fe 4b 17 S 4c 3.61 .
6 Fe 4b 18 S 4c 4.99 .
6 Fe 4b 19 S 4c 4.99 .
6 Fe 4b 20 S 4c 3.28 .
6 Fe 4b 21 S 8d 3.64 .
6 Fe 4b 22 S 8d 3.28 .
6 Fe 4b 23 S 8d 3.19 .
6 Fe 4b 24 S 8d 4.48 .
6 Fe 4b 25 S 8d 3.19 .
6 Fe 4b 26 S 8d 3.64 .
6 Fe 4b 27 S 8d 3.61 .
6 Fe 4b 28 S 8d 4.69 .
7 Fe 4b 8 Fe 4b 6.74 .
7 Fe 4b 9 Si 4c 5.29 .
7 Fe 4b 10 Si 4c 5.29 .
7 Fe 4b 11 Si 4c 3.17 .
7 Fe 4b 12 Si 4c 3.17 .
7 Fe 4b 13 S 4c 4.22 .
7 Fe 4b 14 S 4c 4.48 .
7 Fe 4b 15 S 4c 3.19 .
7 Fe 4b 16 S 4c 4.22 .
7 Fe 4b 17 S 4c 4.99 .
7 Fe 4b 18 S 4c 3.61 .
7 Fe 4b 19 S 4c 3.61 .
7 Fe 4b 20 S 4c 3.28 .
7 Fe 4b 21 S 8d 3.64 .
7 Fe 4b 22 S 8d 3.28 .
7 Fe 4b 23 S 8d 4.69 .
7 Fe 4b 24 S 8d 4.48 .
7 Fe 4b 25 S 8d 4.69 .
7 Fe 4b 26 S 8d 3.64 .
7 Fe 4b 27 S 8d 4.99 .
7 Fe 4b 28 S 8d 3.19 .
8 Fe 4b 9 Si 4c 3.17 .
8 Fe 4b 10 Si 4c 3.17 .
8 Fe 4b 11 Si 4c 5.29 .
8 Fe 4b 12 Si 4c 5.29 .
8 Fe 4b 13 S 4c 3.64 .
8 Fe 4b 14 S 4c 3.28 .
8 Fe 4b 15 S 4c 3.61 .
8 Fe 4b 16 S 4c 3.64 .
8 Fe 4b 17 S 4c 4.69 .
8 Fe 4b 18 S 4c 3.19 .
8 Fe 4b 19 S 4c 3.19 .
8 Fe 4b 20 S 4c 4.48 .
8 Fe 4b 21 S 8d 4.22 .
8 Fe 4b 22 S 8d 4.48 .
8 Fe 4b 23 S 8d 4.99 .
8 Fe 4b 24 S 8d 3.28 .
8 Fe 4b 25 S 8d 4.99 .
8 Fe 4b 26 S 8d 4.22 .
8 Fe 4b 27 S 8d 4.69 .
8 Fe 4b 28 S 8d 3.61 .
9 Si 4c 10 Si 4c 4.29 .
9 Si 4c 11 Si 4c 4.81 .
9 Si 4c 12 Si 4c 7.27 .
9 Si 4c 13 S 4c 6.21 .
9 Si 4c 14 S 4c 4.80 .
9 Si 4c 15 S 4c 4.79 .
9 Si 4c 16 S 4c 2.82 .
9 Si 4c 17 S 4c 3.53 .
9 Si 4c 18 S 4c 3.53 .
9 Si 4c 19 S 4c 4.75 .
9 Si 4c 20 S 4c 4.49 .
9 Si 4c 21 S 8d 5.36 .
9 Si 4c 22 S 8d 4.30 .
9 Si 4c 23 S 8d 4.79 .
9 Si 4c 24 S 8d 4.28 .
9 Si 4c 25 S 8d 2.61 .
9 Si 4c 26 S 8d 2.04 .
9 Si 4c 27 S 8d 4.75 .
9 Si 4c 28 S 8d 2.61 .
10 Si 4c 11 Si 4c 7.27 .
10 Si 4c 12 Si 4c 4.81 .
10 Si 4c 13 S 4c 2.82 .
10 Si 4c 14 S 4c 4.28 .
10 Si 4c 15 S 4c 2.61 .
10 Si 4c 16 S 4c 6.21 .
10 Si 4c 17 S 4c 4.75 .
10 Si 4c 18 S 4c 4.75 .
10 Si 4c 19 S 4c 3.53 .
10 Si 4c 20 S 4c 4.30 .
10 Si 4c 21 S 8d 2.04 .
10 Si 4c 22 S 8d 4.49 .
10 Si 4c 23 S 8d 2.61 .
10 Si 4c 24 S 8d 4.80 .
10 Si 4c 25 S 8d 4.79 .
10 Si 4c 26 S 8d 5.36 .
10 Si 4c 27 S 8d 3.53 .
10 Si 4c 28 S 8d 4.79 .
11 Si 4c 12 Si 4c 4.29 .
11 Si 4c 13 S 4c 5.36 .
11 Si 4c 14 S 4c 4.49 .
11 Si 4c 15 S 4c 4.75 .
11 Si 4c 16 S 4c 2.04 .
11 Si 4c 17 S 4c 2.61 .
11 Si 4c 18 S 4c 2.61 .
11 Si 4c 19 S 4c 4.79 .
11 Si 4c 20 S 4c 4.80 .
11 Si 4c 21 S 8d 6.21 .
11 Si 4c 22 S 8d 4.28 .
11 Si 4c 23 S 8d 4.75 .
11 Si 4c 24 S 8d 4.30 .
11 Si 4c 25 S 8d 3.53 .
11 Si 4c 26 S 8d 2.82 .
11 Si 4c 27 S 8d 4.79 .
11 Si 4c 28 S 8d 3.53 .
12 Si 4c 13 S 4c 2.04 .
12 Si 4c 14 S 4c 4.30 .
12 Si 4c 15 S 4c 3.53 .
12 Si 4c 16 S 4c 5.36 .
12 Si 4c 17 S 4c 4.79 .
12 Si 4c 18 S 4c 4.79 .
12 Si 4c 19 S 4c 2.61 .
12 Si 4c 20 S 4c 4.28 .
12 Si 4c 21 S 8d 2.82 .
12 Si 4c 22 S 8d 4.80 .
12 Si 4c 23 S 8d 3.53 .
12 Si 4c 24 S 8d 4.49 .
12 Si 4c 25 S 8d 4.75 .
12 Si 4c 26 S 8d 6.21 .
12 Si 4c 27 S 8d 2.61 .
12 Si 4c 28 S 8d 4.75 .
13 S 4c 14 S 4c 3.54 .
13 S 4c 15 S 4c 2.26 .
13 S 4c 16 S 4c 6.89 .
13 S 4c 17 S 4c 6.28 .
13 S 4c 18 S 4c 6.28 .
13 S 4c 19 S 4c 2.20 .
13 S 4c 20 S 4c 4.50 .
13 S 4c 21 S 8d 2.91 .
13 S 4c 22 S 8d 5.97 .
13 S 4c 23 S 8d 2.26 .
13 S 4c 24 S 8d 5.95 .
13 S 4c 25 S 8d 6.67 .
13 S 4c 26 S 8d 7.31 .
13 S 4c 27 S 8d 2.20 .
13 S 4c 28 S 8d 6.67 .
14 S 4c 15 S 4c 2.32 .
14 S 4c 16 S 4c 5.95 .
14 S 4c 17 S 4c 6.01 .
14 S 4c 18 S 4c 6.01 .
14 S 4c 19 S 4c 2.39 .
14 S 4c 20 S 4c 2.98 .
14 S 4c 21 S 8d 4.50 .
14 S 4c 22 S 8d 7.26 .
14 S 4c 23 S 8d 2.32 .
14 S 4c 24 S 8d 6.55 .
14 S 4c 25 S 8d 6.49 .
14 S 4c 26 S 8d 5.97 .
14 S 4c 27 S 8d 2.39 .
14 S 4c 28 S 8d 6.49 .
15 S 4c 16 S 4c 6.67 .
15 S 4c 17 S 4c 7.09 .
15 S 4c 18 S 4c 6.16 .
15 S 4c 19 S 4c 2.90 .
15 S 4c 20 S 4c 2.39 .
15 S 4c 21 S 8d 2.20 .
15 S 4c 22 S 8d 6.01 .
15 S 4c 23 S 8d 3.38 .
15 S 4c 24 S 8d 6.49 .
15 S 4c 25 S 8d 7.27 .
15 S 4c 26 S 8d 6.28 .
15 S 4c 27 S 8d 4.46 .
15 S 4c 28 S 8d 6.37 .
16 S 4c 17 S 4c 2.20 .
16 S 4c 18 S 4c 2.20 .
16 S 4c 19 S 4c 6.28 .
16 S 4c 20 S 4c 5.97 .
16 S 4c 21 S 8d 7.31 .
16 S 4c 22 S 8d 4.50 .
16 S 4c 23 S 8d 6.67 .
16 S 4c 24 S 8d 3.54 .
16 S 4c 25 S 8d 2.26 .
16 S 4c 26 S 8d 2.91 .
16 S 4c 27 S 8d 6.28 .
16 S 4c 28 S 8d 2.26 .
17 S 4c 18 S 4c 3.38 .
17 S 4c 19 S 4c 7.27 .
17 S 4c 20 S 4c 6.49 .
17 S 4c 21 S 8d 6.67 .
17 S 4c 22 S 8d 2.32 .
17 S 4c 23 S 8d 6.16 .
17 S 4c 24 S 8d 2.39 .
17 S 4c 25 S 8d 2.90 .
17 S 4c 26 S 8d 2.26 .
17 S 4c 27 S 8d 6.37 .
17 S 4c 28 S 8d 4.46 .
18 S 4c 19 S 4c 6.37 .
18 S 4c 20 S 4c 6.49 .
18 S 4c 21 S 8d 6.67 .
18 S 4c 22 S 8d 2.32 .
18 S 4c 23 S 8d 7.09 .
18 S 4c 24 S 8d 2.39 .
18 S 4c 25 S 8d 4.46 .
18 S 4c 26 S 8d 2.26 .
18 S 4c 27 S 8d 7.27 .
18 S 4c 28 S 8d 2.90 .
19 S 4c 20 S 4c 2.32 .
19 S 4c 21 S 8d 2.26 .
19 S 4c 22 S 8d 6.49 .
19 S 4c 23 S 8d 4.46 .
19 S 4c 24 S 8d 6.01 .
19 S 4c 25 S 8d 7.09 .
19 S 4c 26 S 8d 6.67 .
19 S 4c 27 S 8d 3.38 .
19 S 4c 28 S 8d 6.16 .
20 S 4c 21 S 8d 3.54 .
20 S 4c 22 S 8d 6.55 .
20 S 4c 23 S 8d 2.39 .
20 S 4c 24 S 8d 7.26 .
20 S 4c 25 S 8d 6.01 .
20 S 4c 26 S 8d 5.95 .
20 S 4c 27 S 8d 2.32 .
20 S 4c 28 S 8d 6.01 .
21 S 8d 22 S 8d 5.95 .
21 S 8d 23 S 8d 2.20 .
21 S 8d 24 S 8d 5.97 .
21 S 8d 25 S 8d 6.28 .
21 S 8d 26 S 8d 6.89 .
21 S 8d 27 S 8d 2.26 .
21 S 8d 28 S 8d 6.28 .
22 S 8d 23 S 8d 6.01 .
22 S 8d 24 S 8d 2.98 .
22 S 8d 25 S 8d 2.39 .
22 S 8d 26 S 8d 3.54 .
22 S 8d 27 S 8d 6.49 .
22 S 8d 28 S 8d 2.39 .
23 S 8d 24 S 8d 6.49 .
23 S 8d 25 S 8d 6.37 .
23 S 8d 26 S 8d 6.28 .
23 S 8d 27 S 8d 2.90 .
23 S 8d 28 S 8d 7.27 .
24 S 8d 25 S 8d 2.32 .
24 S 8d 26 S 8d 4.50 .
24 S 8d 27 S 8d 6.01 .
24 S 8d 28 S 8d 2.32 .
25 S 8d 26 S 8d 2.20 .
25 S 8d 27 S 8d 6.16 .
25 S 8d 28 S 8d 3.38 .
26 S 8d 27 S 8d 6.67 .
26 S 8d 28 S 8d 2.20 .
27 S 8d 28 S 8d 7.09 .
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-627591
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