Material:

CoCuNiS4

ID:

MMD-3553

Explore database:

Compounds with the same formula: CoCuNiS4 (1 entry found)
Compounds with the same elements: Co-Cu-Ni-S (2 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

CoCuNiS4

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)

6.6899

b (Å)

6.7556

c (Å)

9.4932

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

429.034

Density (g/cm3)

4.791

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-391.9 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: CoCuNiS4

1 entry found

Compounds with the same elements: Co-Cu-Ni-S

2 entries found

Ternary compounds in Co-Cu-Ni system

No entries found

Ternary compounds in Co-Cu-S system

3 entries found

Ternary compounds in Co-Ni-S system

9 entries found

Ternary compounds in Cu-Ni-S system

1 entry 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 Co 4c 0.750000 0.250000 0.250000 -0.00 . .
2 Co 4c 0.250000 0.250000 0.250000 -0.00 . .
3 Co 4c 0.250000 0.750000 0.750000 -0.00 . .
4 Co 4c 0.750000 0.750000 0.750000 -0.00 . .
5 Cu 4e 0.500000 0.750000 0.126522 -0.00 . .
6 Cu 4e 0.500000 0.250000 0.873478 -0.00 . .
7 Cu 4e 0.000000 0.250000 0.626522 -0.00 . .
8 Cu 4e 0.000000 0.750000 0.373478 -0.00 . .
9 Ni 4a 0.000000 0.500000 0.000000 0.00 . .
10 Ni 4a 0.000000 0.000000 0.000000 0.00 . .
11 Ni 4a 0.500000 0.000000 0.500000 0.00 . .
12 Ni 4a 0.500000 0.500000 0.500000 0.00 . .
13 S 8i 0.773553 0.750000 0.985532 0.00 . .
14 S 8i 0.226447 0.750000 0.985532 0.00 . .
15 S 8i 0.500000 0.472208 0.260322 0.00 . .
16 S 8i 0.000000 0.527792 0.760322 0.00 . .
17 S 8i 0.226447 0.250000 0.014468 0.00 . .
18 S 8i 0.773553 0.250000 0.014468 0.00 . .
19 S 8i 0.500000 0.527792 0.739678 0.00 . .
20 S 8i 0.000000 0.472208 0.239678 0.00 . .
21 S 8h 0.273553 0.250000 0.485532 0.00 . .
22 S 8h 0.726447 0.250000 0.485532 0.00 . .
23 S 8h 0.000000 0.972208 0.760322 0.00 . .
24 S 8h 0.500000 0.027792 0.260322 0.00 . .
25 S 8h 0.726447 0.750000 0.514468 0.00 . .
26 S 8h 0.273553 0.750000 0.514468 0.00 . .
27 S 8h 0.000000 0.027792 0.239678 0.00 . .
28 S 8h 0.500000 0.972208 0.739678 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 Co 4c 2 Co 4c 3.34 .
1 Co 4c 3 Co 4c 6.72 .
1 Co 4c 4 Co 4c 5.83 .
1 Co 4c 5 Cu 4e 3.95 .
1 Co 4c 6 Cu 4e 3.95 .
1 Co 4c 7 Cu 4e 3.95 .
1 Co 4c 8 Cu 4e 3.95 .
1 Co 4c 9 Ni 4a 3.36 .
1 Co 4c 10 Ni 4a 3.36 .
1 Co 4c 11 Ni 4a 3.36 .
1 Co 4c 12 Ni 4a 3.36 .
1 Co 4c 13 S 8i 4.21 .
1 Co 4c 14 S 8i 5.28 .
1 Co 4c 15 S 8i 2.25 .
1 Co 4c 16 S 8i 5.28 .
1 Co 4c 17 S 8i 3.89 .
1 Co 4c 18 S 8i 2.24 .
1 Co 4c 19 S 8i 5.28 .
1 Co 4c 20 S 8i 2.25 .
1 Co 4c 21 S 8h 3.89 .
1 Co 4c 22 S 8h 2.24 .
1 Co 4c 23 S 8h 5.28 .
1 Co 4c 24 S 8h 2.25 .
1 Co 4c 25 S 8h 4.21 .
1 Co 4c 26 S 8h 5.28 .
1 Co 4c 27 S 8h 2.25 .
1 Co 4c 28 S 8h 5.28 .
2 Co 4c 3 Co 4c 5.83 .
2 Co 4c 4 Co 4c 6.72 .
2 Co 4c 5 Cu 4e 3.95 .
2 Co 4c 6 Cu 4e 3.95 .
2 Co 4c 7 Cu 4e 3.95 .
2 Co 4c 8 Cu 4e 3.95 .
2 Co 4c 9 Ni 4a 3.36 .
2 Co 4c 10 Ni 4a 3.36 .
2 Co 4c 11 Ni 4a 3.36 .
2 Co 4c 12 Ni 4a 3.36 .
2 Co 4c 13 S 8i 5.28 .
2 Co 4c 14 S 8i 4.21 .
2 Co 4c 15 S 8i 2.25 .
2 Co 4c 16 S 8i 5.28 .
2 Co 4c 17 S 8i 2.24 .
2 Co 4c 18 S 8i 3.89 .
2 Co 4c 19 S 8i 5.28 .
2 Co 4c 20 S 8i 2.25 .
2 Co 4c 21 S 8h 2.24 .
2 Co 4c 22 S 8h 3.89 .
2 Co 4c 23 S 8h 5.28 .
2 Co 4c 24 S 8h 2.25 .
2 Co 4c 25 S 8h 5.28 .
2 Co 4c 26 S 8h 4.21 .
2 Co 4c 27 S 8h 2.25 .
2 Co 4c 28 S 8h 5.28 .
3 Co 4c 4 Co 4c 3.34 .
3 Co 4c 5 Cu 4e 3.95 .
3 Co 4c 6 Cu 4e 3.95 .
3 Co 4c 7 Cu 4e 3.95 .
3 Co 4c 8 Cu 4e 3.95 .
3 Co 4c 9 Ni 4a 3.36 .
3 Co 4c 10 Ni 4a 3.36 .
3 Co 4c 11 Ni 4a 3.36 .
3 Co 4c 12 Ni 4a 3.36 .
3 Co 4c 13 S 8i 3.89 .
3 Co 4c 14 S 8i 2.24 .
3 Co 4c 15 S 8i 5.28 .
3 Co 4c 16 S 8i 2.25 .
3 Co 4c 17 S 8i 4.21 .
3 Co 4c 18 S 8i 5.28 .
3 Co 4c 19 S 8i 2.25 .
3 Co 4c 20 S 8i 5.28 .
3 Co 4c 21 S 8h 4.21 .
3 Co 4c 22 S 8h 5.28 .
3 Co 4c 23 S 8h 2.25 .
3 Co 4c 24 S 8h 5.28 .
3 Co 4c 25 S 8h 3.89 .
3 Co 4c 26 S 8h 2.24 .
3 Co 4c 27 S 8h 5.28 .
3 Co 4c 28 S 8h 2.25 .
4 Co 4c 5 Cu 4e 3.95 .
4 Co 4c 6 Cu 4e 3.95 .
4 Co 4c 7 Cu 4e 3.95 .
4 Co 4c 8 Cu 4e 3.95 .
4 Co 4c 9 Ni 4a 3.36 .
4 Co 4c 10 Ni 4a 3.36 .
4 Co 4c 11 Ni 4a 3.36 .
4 Co 4c 12 Ni 4a 3.36 .
4 Co 4c 13 S 8i 2.24 .
4 Co 4c 14 S 8i 3.89 .
4 Co 4c 15 S 8i 5.28 .
4 Co 4c 16 S 8i 2.25 .
4 Co 4c 17 S 8i 5.28 .
4 Co 4c 18 S 8i 4.21 .
4 Co 4c 19 S 8i 2.25 .
4 Co 4c 20 S 8i 5.28 .
4 Co 4c 21 S 8h 5.28 .
4 Co 4c 22 S 8h 4.21 .
4 Co 4c 23 S 8h 2.25 .
4 Co 4c 24 S 8h 5.28 .
4 Co 4c 25 S 8h 2.24 .
4 Co 4c 26 S 8h 3.89 .
4 Co 4c 27 S 8h 5.28 .
4 Co 4c 28 S 8h 2.25 .
5 Cu 4e 6 Cu 4e 4.14 .
5 Cu 4e 7 Cu 4e 6.72 .
5 Cu 4e 8 Cu 4e 4.08 .
5 Cu 4e 9 Ni 4a 3.93 .
5 Cu 4e 10 Ni 4a 3.93 .
5 Cu 4e 11 Ni 4a 3.93 .
5 Cu 4e 12 Ni 4a 3.93 .
5 Cu 4e 13 S 8i 2.27 .
5 Cu 4e 14 S 8i 2.27 .
5 Cu 4e 15 S 8i 2.27 .
5 Cu 4e 16 S 8i 5.05 .
5 Cu 4e 17 S 8i 3.99 .
5 Cu 4e 18 S 8i 3.99 .
5 Cu 4e 19 S 8i 3.97 .
5 Cu 4e 20 S 8i 3.98 .
5 Cu 4e 21 S 8h 5.03 .
5 Cu 4e 22 S 8h 5.03 .
5 Cu 4e 23 S 8h 5.05 .
5 Cu 4e 24 S 8h 2.27 .
5 Cu 4e 25 S 8h 3.98 .
5 Cu 4e 26 S 8h 3.98 .
5 Cu 4e 27 S 8h 3.98 .
5 Cu 4e 28 S 8h 3.97 .
6 Cu 4e 7 Cu 4e 4.08 .
6 Cu 4e 8 Cu 4e 6.72 .
6 Cu 4e 9 Ni 4a 3.93 .
6 Cu 4e 10 Ni 4a 3.93 .
6 Cu 4e 11 Ni 4a 3.93 .
6 Cu 4e 12 Ni 4a 3.93 .
6 Cu 4e 13 S 8i 3.99 .
6 Cu 4e 14 S 8i 3.99 .
6 Cu 4e 15 S 8i 3.97 .
6 Cu 4e 16 S 8i 3.98 .
6 Cu 4e 17 S 8i 2.27 .
6 Cu 4e 18 S 8i 2.27 .
6 Cu 4e 19 S 8i 2.27 .
6 Cu 4e 20 S 8i 5.05 .
6 Cu 4e 21 S 8h 3.98 .
6 Cu 4e 22 S 8h 3.98 .
6 Cu 4e 23 S 8h 3.98 .
6 Cu 4e 24 S 8h 3.97 .
6 Cu 4e 25 S 8h 5.03 .
6 Cu 4e 26 S 8h 5.03 .
6 Cu 4e 27 S 8h 5.05 .
6 Cu 4e 28 S 8h 2.27 .
7 Cu 4e 8 Cu 4e 4.14 .
7 Cu 4e 9 Ni 4a 3.93 .
7 Cu 4e 10 Ni 4a 3.93 .
7 Cu 4e 11 Ni 4a 3.93 .
7 Cu 4e 12 Ni 4a 3.93 .
7 Cu 4e 13 S 8i 5.03 .
7 Cu 4e 14 S 8i 5.03 .
7 Cu 4e 15 S 8i 5.05 .
7 Cu 4e 16 S 8i 2.27 .
7 Cu 4e 17 S 8i 3.98 .
7 Cu 4e 18 S 8i 3.98 .
7 Cu 4e 19 S 8i 3.98 .
7 Cu 4e 20 S 8i 3.97 .
7 Cu 4e 21 S 8h 2.27 .
7 Cu 4e 22 S 8h 2.27 .
7 Cu 4e 23 S 8h 2.27 .
7 Cu 4e 24 S 8h 5.05 .
7 Cu 4e 25 S 8h 3.99 .
7 Cu 4e 26 S 8h 3.99 .
7 Cu 4e 27 S 8h 3.97 .
7 Cu 4e 28 S 8h 3.98 .
8 Cu 4e 9 Ni 4a 3.93 .
8 Cu 4e 10 Ni 4a 3.93 .
8 Cu 4e 11 Ni 4a 3.93 .
8 Cu 4e 12 Ni 4a 3.93 .
8 Cu 4e 13 S 8i 3.98 .
8 Cu 4e 14 S 8i 3.98 .
8 Cu 4e 15 S 8i 3.98 .
8 Cu 4e 16 S 8i 3.97 .
8 Cu 4e 17 S 8i 5.03 .
8 Cu 4e 18 S 8i 5.03 .
8 Cu 4e 19 S 8i 5.05 .
8 Cu 4e 20 S 8i 2.27 .
8 Cu 4e 21 S 8h 3.99 .
8 Cu 4e 22 S 8h 3.99 .
8 Cu 4e 23 S 8h 3.97 .
8 Cu 4e 24 S 8h 3.98 .
8 Cu 4e 25 S 8h 2.27 .
8 Cu 4e 26 S 8h 2.27 .
8 Cu 4e 27 S 8h 2.27 .
8 Cu 4e 28 S 8h 5.05 .
9 Ni 4a 10 Ni 4a 3.38 .
9 Ni 4a 11 Ni 4a 6.72 .
9 Ni 4a 12 Ni 4a 5.81 .
9 Ni 4a 13 S 8i 2.27 .
9 Ni 4a 14 S 8i 2.27 .
9 Ni 4a 15 S 8i 4.16 .
9 Ni 4a 16 S 8i 2.28 .
9 Ni 4a 17 S 8i 2.27 .
9 Ni 4a 18 S 8i 2.27 .
9 Ni 4a 19 S 8i 4.16 .
9 Ni 4a 20 S 8i 2.28 .
9 Ni 4a 21 S 8h 5.24 .
9 Ni 4a 22 S 8h 5.24 .
9 Ni 4a 23 S 8h 3.92 .
9 Ni 4a 24 S 8h 5.24 .
9 Ni 4a 25 S 8h 5.24 .
9 Ni 4a 26 S 8h 5.24 .
9 Ni 4a 27 S 8h 3.92 .
9 Ni 4a 28 S 8h 5.24 .
10 Ni 4a 11 Ni 4a 5.81 .
10 Ni 4a 12 Ni 4a 6.72 .
10 Ni 4a 13 S 8i 2.27 .
10 Ni 4a 14 S 8i 2.27 .
10 Ni 4a 15 S 8i 5.24 .
10 Ni 4a 16 S 8i 3.92 .
10 Ni 4a 17 S 8i 2.27 .
10 Ni 4a 18 S 8i 2.27 .
10 Ni 4a 19 S 8i 5.24 .
10 Ni 4a 20 S 8i 3.92 .
10 Ni 4a 21 S 8h 5.24 .
10 Ni 4a 22 S 8h 5.24 .
10 Ni 4a 23 S 8h 2.28 .
10 Ni 4a 24 S 8h 4.16 .
10 Ni 4a 25 S 8h 5.24 .
10 Ni 4a 26 S 8h 5.24 .
10 Ni 4a 27 S 8h 2.28 .
10 Ni 4a 28 S 8h 4.16 .
11 Ni 4a 12 Ni 4a 3.38 .
11 Ni 4a 13 S 8i 5.24 .
11 Ni 4a 14 S 8i 5.24 .
11 Ni 4a 15 S 8i 3.92 .
11 Ni 4a 16 S 8i 5.24 .
11 Ni 4a 17 S 8i 5.24 .
11 Ni 4a 18 S 8i 5.24 .
11 Ni 4a 19 S 8i 3.92 .
11 Ni 4a 20 S 8i 5.24 .
11 Ni 4a 21 S 8h 2.27 .
11 Ni 4a 22 S 8h 2.27 .
11 Ni 4a 23 S 8h 4.16 .
11 Ni 4a 24 S 8h 2.28 .
11 Ni 4a 25 S 8h 2.27 .
11 Ni 4a 26 S 8h 2.27 .
11 Ni 4a 27 S 8h 4.16 .
11 Ni 4a 28 S 8h 2.28 .
12 Ni 4a 13 S 8i 5.24 .
12 Ni 4a 14 S 8i 5.24 .
12 Ni 4a 15 S 8i 2.28 .
12 Ni 4a 16 S 8i 4.16 .
12 Ni 4a 17 S 8i 5.24 .
12 Ni 4a 18 S 8i 5.24 .
12 Ni 4a 19 S 8i 2.28 .
12 Ni 4a 20 S 8i 4.16 .
12 Ni 4a 21 S 8h 2.27 .
12 Ni 4a 22 S 8h 2.27 .
12 Ni 4a 23 S 8h 5.24 .
12 Ni 4a 24 S 8h 3.92 .
12 Ni 4a 25 S 8h 2.27 .
12 Ni 4a 26 S 8h 2.27 .
12 Ni 4a 27 S 8h 5.24 .
12 Ni 4a 28 S 8h 3.92 .
13 S 8i 14 S 8i 3.03 .
13 S 8i 15 S 8i 3.70 .
13 S 8i 16 S 8i 3.02 .
13 S 8i 17 S 8i 4.55 .
13 S 8i 18 S 8i 3.39 .
13 S 8i 19 S 8i 3.32 .
13 S 8i 20 S 8i 3.41 .
13 S 8i 21 S 8h 6.72 .
13 S 8i 22 S 8h 5.83 .
13 S 8i 23 S 8h 3.02 .
13 S 8i 24 S 8h 3.70 .
13 S 8i 25 S 8h 4.48 .
13 S 8i 26 S 8h 5.58 .
13 S 8i 27 S 8h 3.41 .
13 S 8i 28 S 8h 3.32 .
14 S 8i 15 S 8i 3.70 .
14 S 8i 16 S 8i 3.02 .
14 S 8i 17 S 8i 3.39 .
14 S 8i 18 S 8i 4.55 .
14 S 8i 19 S 8i 3.32 .
14 S 8i 20 S 8i 3.41 .
14 S 8i 21 S 8h 5.83 .
14 S 8i 22 S 8h 6.72 .
14 S 8i 23 S 8h 3.02 .
14 S 8i 24 S 8h 3.70 .
14 S 8i 25 S 8h 5.58 .
14 S 8i 26 S 8h 4.48 .
14 S 8i 27 S 8h 3.41 .
14 S 8i 28 S 8h 3.32 .
15 S 8i 16 S 8i 5.82 .
15 S 8i 17 S 8i 3.32 .
15 S 8i 18 S 8i 3.32 .
15 S 8i 19 S 8i 4.57 .
15 S 8i 20 S 8i 3.35 .
15 S 8i 21 S 8h 3.02 .
15 S 8i 22 S 8h 3.02 .
15 S 8i 23 S 8h 6.72 .
15 S 8i 24 S 8h 3.00 .
15 S 8i 25 S 8h 3.41 .
15 S 8i 26 S 8h 3.41 .
15 S 8i 27 S 8h 4.50 .
15 S 8i 28 S 8h 5.67 .
16 S 8i 17 S 8i 3.41 .
16 S 8i 18 S 8i 3.41 .
16 S 8i 19 S 8i 3.35 .
16 S 8i 20 S 8i 4.57 .
16 S 8i 21 S 8h 3.70 .
16 S 8i 22 S 8h 3.70 .
16 S 8i 23 S 8h 3.00 .
16 S 8i 24 S 8h 6.72 .
16 S 8i 25 S 8h 3.32 .
16 S 8i 26 S 8h 3.32 .
16 S 8i 27 S 8h 5.67 .
16 S 8i 28 S 8h 4.50 .
17 S 8i 18 S 8i 3.03 .
17 S 8i 19 S 8i 3.70 .
17 S 8i 20 S 8i 3.02 .
17 S 8i 21 S 8h 4.48 .
17 S 8i 22 S 8h 5.58 .
17 S 8i 23 S 8h 3.41 .
17 S 8i 24 S 8h 3.32 .
17 S 8i 25 S 8h 6.72 .
17 S 8i 26 S 8h 5.83 .
17 S 8i 27 S 8h 3.02 .
17 S 8i 28 S 8h 3.70 .
18 S 8i 19 S 8i 3.70 .
18 S 8i 20 S 8i 3.02 .
18 S 8i 21 S 8h 5.58 .
18 S 8i 22 S 8h 4.48 .
18 S 8i 23 S 8h 3.41 .
18 S 8i 24 S 8h 3.32 .
18 S 8i 25 S 8h 5.83 .
18 S 8i 26 S 8h 6.72 .
18 S 8i 27 S 8h 3.02 .
18 S 8i 28 S 8h 3.70 .
19 S 8i 20 S 8i 5.82 .
19 S 8i 21 S 8h 3.41 .
19 S 8i 22 S 8h 3.41 .
19 S 8i 23 S 8h 4.50 .
19 S 8i 24 S 8h 5.67 .
19 S 8i 25 S 8h 3.02 .
19 S 8i 26 S 8h 3.02 .
19 S 8i 27 S 8h 6.72 .
19 S 8i 28 S 8h 3.00 .
20 S 8i 21 S 8h 3.32 .
20 S 8i 22 S 8h 3.32 .
20 S 8i 23 S 8h 5.67 .
20 S 8i 24 S 8h 4.50 .
20 S 8i 25 S 8h 3.70 .
20 S 8i 26 S 8h 3.70 .
20 S 8i 27 S 8h 3.00 .
20 S 8i 28 S 8h 6.72 .
21 S 8h 22 S 8h 3.03 .
21 S 8h 23 S 8h 3.70 .
21 S 8h 24 S 8h 3.02 .
21 S 8h 25 S 8h 4.55 .
21 S 8h 26 S 8h 3.39 .
21 S 8h 27 S 8h 3.32 .
21 S 8h 28 S 8h 3.41 .
22 S 8h 23 S 8h 3.70 .
22 S 8h 24 S 8h 3.02 .
22 S 8h 25 S 8h 3.39 .
22 S 8h 26 S 8h 4.55 .
22 S 8h 27 S 8h 3.32 .
22 S 8h 28 S 8h 3.41 .
23 S 8h 24 S 8h 5.82 .
23 S 8h 25 S 8h 3.32 .
23 S 8h 26 S 8h 3.32 .
23 S 8h 27 S 8h 4.57 .
23 S 8h 28 S 8h 3.35 .
24 S 8h 25 S 8h 3.41 .
24 S 8h 26 S 8h 3.41 .
24 S 8h 27 S 8h 3.35 .
24 S 8h 28 S 8h 4.57 .
25 S 8h 26 S 8h 3.03 .
25 S 8h 27 S 8h 3.70 .
25 S 8h 28 S 8h 3.02 .
26 S 8h 27 S 8h 3.70 .
26 S 8h 28 S 8h 3.02 .
27 S 8h 28 S 8h 5.82 .
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-1226116
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