Material:

Fe2SiS4

ID:

MMD-2069

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

monoclinic

Space group number

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

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

13

Structure search

MP

Lattice parameters:

a (Å)

5.4975

b (Å)

6.7244

c (Å)

11.9420

α (deg.)

90.000

β (deg.)

90.493

γ (deg.)

90.000

Volume (Å3)

441.451

Density (g/cm3)

4.033

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-283.8 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: 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

0.06 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 Fe 1d 0.500000 0.000000 -0.000000 0.00 . .
2 Fe 1e 0.500000 0.500000 -0.000000 0.01 . .
3 Fe 4o 0.500254 0.260382 0.259150 0.01 . .
4 Fe 4o 0.500254 0.739618 0.259150 0.01 . .
5 Fe 4o 0.500000 0.000000 0.500000 0.00 . .
6 Fe 4o 0.000000 0.500000 0.500000 0.00 . .
7 Fe 1g 0.499746 0.260382 0.740850 0.01 . .
8 Fe 1f 0.499746 0.739618 0.740850 0.01 . .
9 Si 2n 0.092688 0.500000 0.172498 0.00 . .
10 Si 2n 0.916066 0.000000 0.336024 0.00 . .
11 Si 2m 0.083934 0.000000 0.663976 0.00 . .
12 Si 2m 0.907312 0.500000 0.827502 0.00 . .
13 S 4o 0.282306 0.256471 0.091710 -0.00 . .
14 S 4o 0.282306 0.743529 0.091710 -0.00 . .
15 S 4o 0.700324 0.500000 0.164983 0.00 . .
16 S 4o 0.716753 0.000000 0.177818 0.00 . .
17 S 2n 0.245898 0.500000 0.337952 0.00 . .
18 S 2n 0.313275 0.000000 0.334701 0.00 . .
19 S 2m 0.749277 0.248561 0.419642 -0.00 . .
20 S 2m 0.749277 0.751439 0.419642 -0.00 . .
21 S 2n 0.250723 0.248561 0.580358 -0.00 . .
22 S 2n 0.250723 0.751439 0.580358 -0.00 . .
23 S 2m 0.686725 0.000000 0.665299 0.00 . .
24 S 2m 0.754102 0.500000 0.662048 0.00 . .
25 S 4o 0.283247 0.000000 0.822182 0.00 . .
26 S 4o 0.299676 0.500000 0.835017 0.00 . .
27 S 4o 0.717694 0.256471 0.908290 -0.00 . .
28 S 4o 0.717694 0.743529 0.908290 -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 1d 2 Fe 1e 3.36 .
1 Fe 1d 3 Fe 4o 3.56 .
1 Fe 1d 4 Fe 4o 3.56 .
1 Fe 1d 5 Fe 4o 5.97 .
1 Fe 1d 6 Fe 4o 7.36 .
1 Fe 1d 7 Fe 1g 3.56 .
1 Fe 1d 8 Fe 1f 3.56 .
1 Fe 1d 9 Si 2n 4.54 .
1 Fe 1d 10 Si 2n 4.60 .
1 Fe 1d 11 Si 2m 4.60 .
1 Fe 1d 12 Si 2m 4.54 .
1 Fe 1d 13 S 4o 2.37 .
1 Fe 1d 14 S 4o 2.37 .
1 Fe 1d 15 S 4o 4.04 .
1 Fe 1d 16 S 4o 2.43 .
1 Fe 1d 17 S 2n 5.44 .
1 Fe 1d 18 S 2n 4.14 .
1 Fe 1d 19 S 2m 5.45 .
1 Fe 1d 20 S 2m 5.45 .
1 Fe 1d 21 S 2n 5.45 .
1 Fe 1d 22 S 2n 5.45 .
1 Fe 1d 23 S 2m 4.14 .
1 Fe 1d 24 S 2m 5.44 .
1 Fe 1d 25 S 4o 2.43 .
1 Fe 1d 26 S 4o 4.04 .
1 Fe 1d 27 S 4o 2.37 .
1 Fe 1d 28 S 4o 2.37 .
2 Fe 1e 3 Fe 4o 3.49 .
2 Fe 1e 4 Fe 4o 3.49 .
2 Fe 1e 5 Fe 4o 6.85 .
2 Fe 1e 6 Fe 4o 6.55 .
2 Fe 1e 7 Fe 1g 3.49 .
2 Fe 1e 8 Fe 1f 3.49 .
2 Fe 1e 9 Si 2n 3.06 .
2 Fe 1e 10 Si 2n 5.70 .
2 Fe 1e 11 Si 2m 5.70 .
2 Fe 1e 12 Si 2m 3.06 .
2 Fe 1e 13 S 4o 2.31 .
2 Fe 1e 14 S 4o 2.31 .
2 Fe 1e 15 S 4o 2.25 .
2 Fe 1e 16 S 4o 4.15 .
2 Fe 1e 17 S 2n 4.28 .
2 Fe 1e 18 S 2n 5.33 .
2 Fe 1e 19 S 2m 5.45 .
2 Fe 1e 20 S 2m 5.45 .
2 Fe 1e 21 S 2n 5.45 .
2 Fe 1e 22 S 2n 5.45 .
2 Fe 1e 23 S 2m 5.33 .
2 Fe 1e 24 S 2m 4.28 .
2 Fe 1e 25 S 4o 4.15 .
2 Fe 1e 26 S 4o 2.25 .
2 Fe 1e 27 S 4o 2.31 .
2 Fe 1e 28 S 4o 2.31 .
3 Fe 4o 4 Fe 4o 3.22 .
3 Fe 4o 5 Fe 4o 3.37 .
3 Fe 4o 6 Fe 4o 4.28 .
3 Fe 4o 7 Fe 1g 5.75 .
3 Fe 4o 8 Fe 1f 6.59 .
3 Fe 4o 9 Si 2n 2.94 .
3 Fe 4o 10 Si 2n 3.02 .
3 Fe 4o 11 Si 2m 5.65 .
3 Fe 4o 12 Si 2m 5.86 .
3 Fe 4o 13 S 4o 2.32 .
3 Fe 4o 14 S 4o 3.99 .
3 Fe 4o 15 S 4o 2.26 .
3 Fe 4o 16 S 4o 2.33 .
3 Fe 4o 17 S 2n 2.34 .
3 Fe 4o 18 S 2n 2.23 .
3 Fe 4o 19 S 2m 2.35 .
3 Fe 4o 20 S 2m 4.05 .
3 Fe 4o 21 S 2n 4.09 .
3 Fe 4o 22 S 2n 5.25 .
3 Fe 4o 23 S 2m 5.25 .
3 Fe 4o 24 S 2m 5.25 .
3 Fe 4o 25 S 4o 5.62 .
3 Fe 4o 26 S 4o 5.42 .
3 Fe 4o 27 S 4o 4.37 .
3 Fe 4o 28 S 4o 5.44 .
4 Fe 4o 5 Fe 4o 3.37 .
4 Fe 4o 6 Fe 4o 4.28 .
4 Fe 4o 7 Fe 1g 6.59 .
4 Fe 4o 8 Fe 1f 5.75 .
4 Fe 4o 9 Si 2n 2.94 .
4 Fe 4o 10 Si 2n 3.02 .
4 Fe 4o 11 Si 2m 5.65 .
4 Fe 4o 12 Si 2m 5.86 .
4 Fe 4o 13 S 4o 3.99 .
4 Fe 4o 14 S 4o 2.32 .
4 Fe 4o 15 S 4o 2.26 .
4 Fe 4o 16 S 4o 2.33 .
4 Fe 4o 17 S 2n 2.34 .
4 Fe 4o 18 S 2n 2.23 .
4 Fe 4o 19 S 2m 4.05 .
4 Fe 4o 20 S 2m 2.35 .
4 Fe 4o 21 S 2n 5.25 .
4 Fe 4o 22 S 2n 4.09 .
4 Fe 4o 23 S 2m 5.25 .
4 Fe 4o 24 S 2m 5.25 .
4 Fe 4o 25 S 4o 5.62 .
4 Fe 4o 26 S 4o 5.42 .
4 Fe 4o 27 S 4o 5.44 .
4 Fe 4o 28 S 4o 4.37 .
5 Fe 4o 6 Fe 4o 4.34 .
5 Fe 4o 7 Fe 1g 3.37 .
5 Fe 4o 8 Fe 1f 3.37 .
5 Fe 4o 9 Si 2n 5.61 .
5 Fe 4o 10 Si 2n 3.02 .
5 Fe 4o 11 Si 2m 3.02 .
5 Fe 4o 12 Si 2m 5.61 .
5 Fe 4o 13 S 4o 5.30 .
5 Fe 4o 14 S 4o 5.30 .
5 Fe 4o 15 S 4o 5.35 .
5 Fe 4o 16 S 4o 4.04 .
5 Fe 4o 17 S 2n 4.12 .
5 Fe 4o 18 S 2n 2.22 .
5 Fe 4o 19 S 2m 2.37 .
5 Fe 4o 20 S 2m 2.37 .
5 Fe 4o 21 S 2n 2.37 .
5 Fe 4o 22 S 2n 2.37 .
5 Fe 4o 23 S 2m 2.22 .
5 Fe 4o 24 S 2m 4.12 .
5 Fe 4o 25 S 4o 4.04 .
5 Fe 4o 26 S 4o 5.35 .
5 Fe 4o 27 S 4o 5.30 .
5 Fe 4o 28 S 4o 5.30 .
6 Fe 4o 7 Fe 1g 4.28 .
6 Fe 4o 8 Fe 1f 4.28 .
6 Fe 4o 9 Si 2n 3.95 .
6 Fe 4o 10 Si 2n 3.92 .
6 Fe 4o 11 Si 2m 3.92 .
6 Fe 4o 12 Si 2m 3.95 .
6 Fe 4o 13 S 4o 5.38 .
6 Fe 4o 14 S 4o 5.38 .
6 Fe 4o 15 S 4o 4.31 .
6 Fe 4o 16 S 4o 5.33 .
6 Fe 4o 17 S 2n 2.37 .
6 Fe 4o 18 S 2n 4.27 .
6 Fe 4o 19 S 2m 2.38 .
6 Fe 4o 20 S 2m 2.38 .
6 Fe 4o 21 S 2n 2.38 .
6 Fe 4o 22 S 2n 2.38 .
6 Fe 4o 23 S 2m 4.27 .
6 Fe 4o 24 S 2m 2.37 .
6 Fe 4o 25 S 4o 5.33 .
6 Fe 4o 26 S 4o 4.31 .
6 Fe 4o 27 S 4o 5.38 .
6 Fe 4o 28 S 4o 5.38 .
7 Fe 1g 8 Fe 1f 3.22 .
7 Fe 1g 9 Si 2n 5.86 .
7 Fe 1g 10 Si 2n 5.65 .
7 Fe 1g 11 Si 2m 3.02 .
7 Fe 1g 12 Si 2m 2.94 .
7 Fe 1g 13 S 4o 4.37 .
7 Fe 1g 14 S 4o 5.44 .
7 Fe 1g 15 S 4o 5.42 .
7 Fe 1g 16 S 4o 5.62 .
7 Fe 1g 17 S 2n 5.25 .
7 Fe 1g 18 S 2n 5.25 .
7 Fe 1g 19 S 2m 4.09 .
7 Fe 1g 20 S 2m 5.25 .
7 Fe 1g 21 S 2n 2.35 .
7 Fe 1g 22 S 2n 4.05 .
7 Fe 1g 23 S 2m 2.23 .
7 Fe 1g 24 S 2m 2.34 .
7 Fe 1g 25 S 4o 2.33 .
7 Fe 1g 26 S 4o 2.26 .
7 Fe 1g 27 S 4o 2.32 .
7 Fe 1g 28 S 4o 3.99 .
8 Fe 1f 9 Si 2n 5.86 .
8 Fe 1f 10 Si 2n 5.65 .
8 Fe 1f 11 Si 2m 3.02 .
8 Fe 1f 12 Si 2m 2.94 .
8 Fe 1f 13 S 4o 5.44 .
8 Fe 1f 14 S 4o 4.37 .
8 Fe 1f 15 S 4o 5.42 .
8 Fe 1f 16 S 4o 5.62 .
8 Fe 1f 17 S 2n 5.25 .
8 Fe 1f 18 S 2n 5.25 .
8 Fe 1f 19 S 2m 5.25 .
8 Fe 1f 20 S 2m 4.09 .
8 Fe 1f 21 S 2n 4.05 .
8 Fe 1f 22 S 2n 2.35 .
8 Fe 1f 23 S 2m 2.23 .
8 Fe 1f 24 S 2m 2.34 .
8 Fe 1f 25 S 4o 2.33 .
8 Fe 1f 26 S 4o 2.26 .
8 Fe 1f 27 S 4o 3.99 .
8 Fe 1f 28 S 4o 2.32 .
9 Si 2n 10 Si 2n 4.01 .
9 Si 2n 11 Si 2m 6.76 .
9 Si 2n 12 Si 2m 4.24 .
9 Si 2n 13 S 4o 2.17 .
9 Si 2n 14 S 4o 2.17 .
9 Si 2n 15 S 4o 2.16 .
9 Si 2n 16 S 4o 3.95 .
9 Si 2n 17 S 2n 2.14 .
9 Si 2n 18 S 2n 4.06 .
9 Si 2n 19 S 2m 3.90 .
9 Si 2n 20 S 2m 3.90 .
9 Si 2n 21 S 2n 5.22 .
9 Si 2n 22 S 2n 5.22 .
9 Si 2n 23 S 2m 7.15 .
9 Si 2n 24 S 2m 6.15 .
9 Si 2n 25 S 4o 5.48 .
9 Si 2n 26 S 4o 4.20 .
9 Si 2n 27 S 4o 4.10 .
9 Si 2n 28 S 4o 4.10 .
10 Si 2n 11 Si 2m 4.02 .
10 Si 2n 12 Si 2m 6.76 .
10 Si 2n 13 S 4o 3.95 .
10 Si 2n 14 S 4o 3.95 .
10 Si 2n 15 S 4o 4.10 .
10 Si 2n 16 S 4o 2.18 .
10 Si 2n 17 S 2n 3.82 .
10 Si 2n 18 S 2n 2.18 .
10 Si 2n 19 S 2m 2.16 .
10 Si 2n 20 S 2m 2.16 .
10 Si 2n 21 S 2n 3.82 .
10 Si 2n 22 S 2n 3.82 .
10 Si 2n 23 S 2m 4.14 .
10 Si 2n 24 S 2m 5.23 .
10 Si 2n 25 S 4o 6.13 .
10 Si 2n 26 S 4o 7.14 .
10 Si 2n 27 S 4o 5.49 .
10 Si 2n 28 S 4o 5.49 .
11 Si 2m 12 Si 2m 4.01 .
11 Si 2m 13 S 4o 5.49 .
11 Si 2m 14 S 4o 5.49 .
11 Si 2m 15 S 4o 7.14 .
11 Si 2m 16 S 4o 6.13 .
11 Si 2m 17 S 2n 5.23 .
11 Si 2m 18 S 2n 4.14 .
11 Si 2m 19 S 2m 3.82 .
11 Si 2m 20 S 2m 3.82 .
11 Si 2m 21 S 2n 2.16 .
11 Si 2m 22 S 2n 2.16 .
11 Si 2m 23 S 2m 2.18 .
11 Si 2m 24 S 2m 3.82 .
11 Si 2m 25 S 4o 2.18 .
11 Si 2m 26 S 4o 4.10 .
11 Si 2m 27 S 4o 3.95 .
11 Si 2m 28 S 4o 3.95 .
12 Si 2m 13 S 4o 4.10 .
12 Si 2m 14 S 4o 4.10 .
12 Si 2m 15 S 4o 4.20 .
12 Si 2m 16 S 4o 5.48 .
12 Si 2m 17 S 2n 6.15 .
12 Si 2m 18 S 2n 7.15 .
12 Si 2m 19 S 2m 5.22 .
12 Si 2m 20 S 2m 5.22 .
12 Si 2m 21 S 2n 3.90 .
12 Si 2m 22 S 2n 3.90 .
12 Si 2m 23 S 2m 4.06 .
12 Si 2m 24 S 2m 2.14 .
12 Si 2m 25 S 4o 3.95 .
12 Si 2m 26 S 4o 2.16 .
12 Si 2m 27 S 4o 2.17 .
12 Si 2m 28 S 4o 2.17 .
13 S 4o 14 S 4o 3.28 .
13 S 4o 15 S 4o 2.95 .
13 S 4o 16 S 4o 3.11 .
13 S 4o 17 S 2n 3.37 .
13 S 4o 18 S 2n 3.38 .
13 S 4o 19 S 2m 4.66 .
13 S 4o 20 S 2m 5.73 .
13 S 4o 21 S 2n 5.84 .
13 S 4o 22 S 2n 6.72 .
13 S 4o 23 S 2m 5.83 .
13 S 4o 24 S 2m 6.00 .
13 S 4o 25 S 4o 3.65 .
13 S 4o 26 S 4o 3.48 .
13 S 4o 27 S 4o 3.26 .
13 S 4o 28 S 4o 4.62 .
14 S 4o 15 S 4o 2.95 .
14 S 4o 16 S 4o 3.11 .
14 S 4o 17 S 2n 3.37 .
14 S 4o 18 S 2n 3.38 .
14 S 4o 19 S 2m 5.73 .
14 S 4o 20 S 2m 4.66 .
14 S 4o 21 S 2n 6.72 .
14 S 4o 22 S 2n 5.84 .
14 S 4o 23 S 2m 5.83 .
14 S 4o 24 S 2m 6.00 .
14 S 4o 25 S 4o 3.65 .
14 S 4o 26 S 4o 3.48 .
14 S 4o 27 S 4o 4.62 .
14 S 4o 28 S 4o 3.26 .
15 S 4o 16 S 4o 3.37 .
15 S 4o 17 S 2n 3.26 .
15 S 4o 18 S 2n 4.47 .
15 S 4o 19 S 2m 3.49 .
15 S 4o 20 S 2m 3.49 .
15 S 4o 21 S 2n 5.81 .
15 S 4o 22 S 2n 5.81 .
15 S 4o 23 S 2m 6.85 .
15 S 4o 24 S 2m 5.94 .
15 S 4o 25 S 4o 5.76 .
15 S 4o 26 S 4o 4.50 .
15 S 4o 27 S 4o 3.48 .
15 S 4o 28 S 4o 3.48 .
16 S 4o 17 S 2n 4.66 .
16 S 4o 18 S 2n 2.92 .
16 S 4o 19 S 2m 3.34 .
16 S 4o 20 S 2m 3.34 .
16 S 4o 21 S 2n 5.72 .
16 S 4o 22 S 2n 5.72 .
16 S 4o 23 S 2m 5.83 .
16 S 4o 24 S 2m 6.69 .
16 S 4o 25 S 4o 4.85 .
16 S 4o 26 S 4o 5.76 .
16 S 4o 27 S 4o 3.65 .
16 S 4o 28 S 4o 3.65 .
17 S 2n 18 S 2n 3.38 .
17 S 2n 19 S 2m 3.36 .
17 S 2n 20 S 2m 3.36 .
17 S 2n 21 S 2n 3.35 .
17 S 2n 22 S 2n 3.35 .
17 S 2n 23 S 2m 5.68 .
17 S 2n 24 S 2m 4.74 .
17 S 2n 25 S 4o 6.69 .
17 S 2n 26 S 4o 5.94 .
17 S 2n 27 S 4o 6.00 .
17 S 2n 28 S 4o 6.00 .
18 S 2n 19 S 2m 3.09 .
18 S 2n 20 S 2m 3.09 .
18 S 2n 21 S 2n 3.40 .
18 S 2n 22 S 2n 3.40 .
18 S 2n 23 S 2m 4.43 .
18 S 2n 24 S 2m 5.68 .
18 S 2n 25 S 4o 5.83 .
18 S 2n 26 S 4o 6.85 .
18 S 2n 27 S 4o 5.83 .
18 S 2n 28 S 4o 5.83 .
19 S 2m 20 S 2m 3.34 .
19 S 2m 21 S 2n 3.35 .
19 S 2m 22 S 2n 4.73 .
19 S 2m 23 S 2m 3.40 .
19 S 2m 24 S 2m 3.35 .
19 S 2m 25 S 4o 5.72 .
19 S 2m 26 S 4o 5.81 .
19 S 2m 27 S 4o 5.84 .
19 S 2m 28 S 4o 6.72 .
20 S 2m 21 S 2n 4.73 .
20 S 2m 22 S 2n 3.35 .
20 S 2m 23 S 2m 3.40 .
20 S 2m 24 S 2m 3.35 .
20 S 2m 25 S 4o 5.72 .
20 S 2m 26 S 4o 5.81 .
20 S 2m 27 S 4o 6.72 .
20 S 2m 28 S 4o 5.84 .
21 S 2n 22 S 2n 3.34 .
21 S 2n 23 S 2m 3.09 .
21 S 2n 24 S 2m 3.36 .
21 S 2n 25 S 4o 3.34 .
21 S 2n 26 S 4o 3.49 .
21 S 2n 27 S 4o 4.66 .
21 S 2n 28 S 4o 5.73 .
22 S 2n 23 S 2m 3.09 .
22 S 2n 24 S 2m 3.36 .
22 S 2n 25 S 4o 3.34 .
22 S 2n 26 S 4o 3.49 .
22 S 2n 27 S 4o 5.73 .
22 S 2n 28 S 4o 4.66 .
23 S 2m 24 S 2m 3.38 .
23 S 2m 25 S 4o 2.92 .
23 S 2m 26 S 4o 4.47 .
23 S 2m 27 S 4o 3.38 .
23 S 2m 28 S 4o 3.38 .
24 S 2m 25 S 4o 4.66 .
24 S 2m 26 S 4o 3.26 .
24 S 2m 27 S 4o 3.37 .
24 S 2m 28 S 4o 3.37 .
25 S 4o 26 S 4o 3.37 .
25 S 4o 27 S 4o 3.11 .
25 S 4o 28 S 4o 3.11 .
26 S 4o 27 S 4o 2.95 .
26 S 4o 28 S 4o 2.95 .
27 S 4o 28 S 4o 3.28 .
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-1024056
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