Material:

Nb2FeS4

ID:

MMD-2127

Explore database:

Compounds with the same formula: Nb2FeS4 (2 entries found)
Compounds with the same elements: Nb-Fe-S (5 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

Nb2FeS4

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

7

Structure search

MP

Lattice parameters:

a (Å)

11.0133

b (Å)

3.3160

c (Å)

13.0634

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

477.077

Density (g/cm3)

5.150

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-620.4 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: Nb2FeS4

2 entries found

Compounds with the same elements: Nb-Fe-S

5 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-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

15.95 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 Nb 4c 0.250000 0.044258 0.584444 0.02 . .
2 Nb 4c 0.250000 0.544258 0.915556 0.02 . .
3 Nb 4c 0.750000 0.955742 0.415556 0.02 . .
4 Nb 4c 0.750000 0.455742 0.084444 0.02 . .
5 Nb 4c 0.250000 0.114263 0.099642 0.30 . .
6 Nb 4c 0.250000 0.614263 0.400358 0.30 . .
7 Nb 4c 0.750000 0.885737 0.900358 0.30 . .
8 Nb 4c 0.750000 0.385737 0.599642 0.30 . .
9 Fe 4c 0.250000 0.225511 0.334543 3.01 . .
10 Fe 4c 0.250000 0.725511 0.165457 3.01 . .
11 Fe 4c 0.750000 0.774489 0.665457 3.01 . .
12 Fe 4c 0.750000 0.274489 0.834543 3.01 . .
13 S 4c 0.250000 0.322126 0.986873 0.04 . .
14 S 4c 0.250000 0.822126 0.513127 0.04 . .
15 S 4c 0.750000 0.677874 0.013127 0.04 . .
16 S 4c 0.750000 0.177874 0.486873 0.04 . .
17 S 4c 0.250000 0.242973 0.695536 0.06 . .
18 S 4c 0.250000 0.742973 0.804464 0.06 . .
19 S 4c 0.750000 0.757027 0.304464 0.06 . .
20 S 4c 0.750000 0.257027 0.195536 0.06 . .
21 S 4c 0.250000 0.057720 0.912358 0.02 . .
22 S 4c 0.250000 0.557720 0.587642 0.02 . .
23 S 4c 0.750000 0.942280 0.087642 0.02 . .
24 S 4c 0.750000 0.442280 0.412358 0.02 . .
25 S 4c 0.250000 0.023750 0.285260 0.05 . .
26 S 4c 0.250000 0.523750 0.214740 0.05 . .
27 S 4c 0.750000 0.976250 0.714740 0.05 . .
28 S 4c 0.750000 0.476250 0.785260 0.05 . .
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 Nb 4c 2 Nb 4c 4.63 .
1 Nb 4c 3 Nb 4c 5.94 .
1 Nb 4c 4 Nb 4c 8.65 .
1 Nb 4c 5 Nb 4c 6.34 .
1 Nb 4c 6 Nb 4c 2.80 .
1 Nb 4c 7 Nb 4c 6.90 .
1 Nb 4c 8 Nb 4c 5.63 .
1 Nb 4c 9 Fe 4c 3.32 .
1 Nb 4c 10 Fe 4c 5.57 .
1 Nb 4c 11 Fe 4c 5.68 .
1 Nb 4c 12 Fe 4c 6.45 .
1 Nb 4c 13 S 4c 5.34 .
1 Nb 4c 14 S 4c 1.19 .
1 Nb 4c 15 S 4c 7.95 .
1 Nb 4c 16 S 4c 5.67 .
1 Nb 4c 17 S 4c 1.59 .
1 Nb 4c 18 S 4c 3.04 .
1 Nb 4c 19 S 4c 6.68 .
1 Nb 4c 20 S 4c 7.53 .
1 Nb 4c 21 S 4c 4.28 .
1 Nb 4c 22 S 4c 1.61 .
1 Nb 4c 23 S 4c 8.52 .
1 Nb 4c 24 S 4c 6.09 .
1 Nb 4c 25 S 4c 3.91 .
1 Nb 4c 26 S 4c 5.08 .
1 Nb 4c 27 S 4c 5.77 .
1 Nb 4c 28 S 4c 6.27 .
2 Nb 4c 3 Nb 4c 8.65 .
2 Nb 4c 4 Nb 4c 5.94 .
2 Nb 4c 5 Nb 4c 2.80 .
2 Nb 4c 6 Nb 4c 6.34 .
2 Nb 4c 7 Nb 4c 5.63 .
2 Nb 4c 8 Nb 4c 6.90 .
2 Nb 4c 9 Fe 4c 5.57 .
2 Nb 4c 10 Fe 4c 3.32 .
2 Nb 4c 11 Fe 4c 6.45 .
2 Nb 4c 12 Fe 4c 5.68 .
2 Nb 4c 13 S 4c 1.19 .
2 Nb 4c 14 S 4c 5.34 .
2 Nb 4c 15 S 4c 5.67 .
2 Nb 4c 16 S 4c 7.95 .
2 Nb 4c 17 S 4c 3.04 .
2 Nb 4c 18 S 4c 1.59 .
2 Nb 4c 19 S 4c 7.53 .
2 Nb 4c 20 S 4c 6.68 .
2 Nb 4c 21 S 4c 1.61 .
2 Nb 4c 22 S 4c 4.28 .
2 Nb 4c 23 S 4c 6.09 .
2 Nb 4c 24 S 4c 8.52 .
2 Nb 4c 25 S 4c 5.08 .
2 Nb 4c 26 S 4c 3.91 .
2 Nb 4c 27 S 4c 6.27 .
2 Nb 4c 28 S 4c 5.77 .
3 Nb 4c 4 Nb 4c 4.63 .
3 Nb 4c 5 Nb 4c 6.90 .
3 Nb 4c 6 Nb 4c 5.63 .
3 Nb 4c 7 Nb 4c 6.34 .
3 Nb 4c 8 Nb 4c 2.80 .
3 Nb 4c 9 Fe 4c 5.68 .
3 Nb 4c 10 Fe 4c 6.45 .
3 Nb 4c 11 Fe 4c 3.32 .
3 Nb 4c 12 Fe 4c 5.57 .
3 Nb 4c 13 S 4c 7.95 .
3 Nb 4c 14 S 4c 5.67 .
3 Nb 4c 15 S 4c 5.34 .
3 Nb 4c 16 S 4c 1.19 .
3 Nb 4c 17 S 4c 6.68 .
3 Nb 4c 18 S 4c 7.53 .
3 Nb 4c 19 S 4c 1.59 .
3 Nb 4c 20 S 4c 3.04 .
3 Nb 4c 21 S 4c 8.52 .
3 Nb 4c 22 S 4c 6.09 .
3 Nb 4c 23 S 4c 4.28 .
3 Nb 4c 24 S 4c 1.61 .
3 Nb 4c 25 S 4c 5.77 .
3 Nb 4c 26 S 4c 6.27 .
3 Nb 4c 27 S 4c 3.91 .
3 Nb 4c 28 S 4c 5.08 .
4 Nb 4c 5 Nb 4c 5.63 .
4 Nb 4c 6 Nb 4c 6.90 .
4 Nb 4c 7 Nb 4c 2.80 .
4 Nb 4c 8 Nb 4c 6.34 .
4 Nb 4c 9 Fe 4c 6.45 .
4 Nb 4c 10 Fe 4c 5.68 .
4 Nb 4c 11 Fe 4c 5.57 .
4 Nb 4c 12 Fe 4c 3.32 .
4 Nb 4c 13 S 4c 5.67 .
4 Nb 4c 14 S 4c 7.95 .
4 Nb 4c 15 S 4c 1.19 .
4 Nb 4c 16 S 4c 5.34 .
4 Nb 4c 17 S 4c 7.53 .
4 Nb 4c 18 S 4c 6.68 .
4 Nb 4c 19 S 4c 3.04 .
4 Nb 4c 20 S 4c 1.59 .
4 Nb 4c 21 S 4c 6.09 .
4 Nb 4c 22 S 4c 8.52 .
4 Nb 4c 23 S 4c 1.61 .
4 Nb 4c 24 S 4c 4.28 .
4 Nb 4c 25 S 4c 6.27 .
4 Nb 4c 26 S 4c 5.77 .
4 Nb 4c 27 S 4c 5.08 .
4 Nb 4c 28 S 4c 3.91 .
5 Nb 4c 6 Nb 4c 4.26 .
5 Nb 4c 7 Nb 4c 6.14 .
5 Nb 4c 8 Nb 4c 8.59 .
5 Nb 4c 9 Fe 4c 3.09 .
5 Nb 4c 10 Fe 4c 1.55 .
5 Nb 4c 11 Fe 4c 7.99 .
5 Nb 4c 12 Fe 4c 6.53 .
5 Nb 4c 13 S 4c 1.63 .
5 Nb 4c 14 S 4c 5.49 .
5 Nb 4c 15 S 4c 5.80 .
5 Nb 4c 16 S 4c 7.48 .
5 Nb 4c 17 S 4c 5.30 .
5 Nb 4c 18 S 4c 4.05 .
5 Nb 4c 19 S 4c 6.24 .
5 Nb 4c 20 S 4c 5.67 .
5 Nb 4c 21 S 4c 2.45 .
5 Nb 4c 22 S 4c 6.54 .
5 Nb 4c 23 S 4c 5.54 .
5 Nb 4c 24 S 4c 6.94 .
5 Nb 4c 25 S 4c 2.44 .
5 Nb 4c 26 S 4c 2.03 .
5 Nb 4c 27 S 4c 7.47 .
5 Nb 4c 28 S 4c 6.97 .
6 Nb 4c 7 Nb 4c 8.59 .
6 Nb 4c 8 Nb 4c 6.14 .
6 Nb 4c 9 Fe 4c 1.55 .
6 Nb 4c 10 Fe 4c 3.09 .
6 Nb 4c 11 Fe 4c 6.53 .
6 Nb 4c 12 Fe 4c 7.99 .
6 Nb 4c 13 S 4c 5.49 .
6 Nb 4c 14 S 4c 1.63 .
6 Nb 4c 15 S 4c 7.48 .
6 Nb 4c 16 S 4c 5.80 .
6 Nb 4c 17 S 4c 4.05 .
6 Nb 4c 18 S 4c 5.30 .
6 Nb 4c 19 S 4c 5.67 .
6 Nb 4c 20 S 4c 6.24 .
6 Nb 4c 21 S 4c 6.54 .
6 Nb 4c 22 S 4c 2.45 .
6 Nb 4c 23 S 4c 6.94 .
6 Nb 4c 24 S 4c 5.54 .
6 Nb 4c 25 S 4c 2.03 .
6 Nb 4c 26 S 4c 2.44 .
6 Nb 4c 27 S 4c 6.97 .
6 Nb 4c 28 S 4c 7.47 .
7 Nb 4c 8 Nb 4c 4.26 .
7 Nb 4c 9 Fe 4c 7.99 .
7 Nb 4c 10 Fe 4c 6.53 .
7 Nb 4c 11 Fe 4c 3.09 .
7 Nb 4c 12 Fe 4c 1.55 .
7 Nb 4c 13 S 4c 5.80 .
7 Nb 4c 14 S 4c 7.48 .
7 Nb 4c 15 S 4c 1.63 .
7 Nb 4c 16 S 4c 5.49 .
7 Nb 4c 17 S 4c 6.24 .
7 Nb 4c 18 S 4c 5.67 .
7 Nb 4c 19 S 4c 5.30 .
7 Nb 4c 20 S 4c 4.05 .
7 Nb 4c 21 S 4c 5.54 .
7 Nb 4c 22 S 4c 6.94 .
7 Nb 4c 23 S 4c 2.45 .
7 Nb 4c 24 S 4c 6.54 .
7 Nb 4c 25 S 4c 7.47 .
7 Nb 4c 26 S 4c 6.97 .
7 Nb 4c 27 S 4c 2.44 .
7 Nb 4c 28 S 4c 2.03 .
8 Nb 4c 9 Fe 4c 6.53 .
8 Nb 4c 10 Fe 4c 7.99 .
8 Nb 4c 11 Fe 4c 1.55 .
8 Nb 4c 12 Fe 4c 3.09 .
8 Nb 4c 13 S 4c 7.48 .
8 Nb 4c 14 S 4c 5.80 .
8 Nb 4c 15 S 4c 5.49 .
8 Nb 4c 16 S 4c 1.63 .
8 Nb 4c 17 S 4c 5.67 .
8 Nb 4c 18 S 4c 6.24 .
8 Nb 4c 19 S 4c 4.05 .
8 Nb 4c 20 S 4c 5.30 .
8 Nb 4c 21 S 4c 6.94 .
8 Nb 4c 22 S 4c 5.54 .
8 Nb 4c 23 S 4c 6.54 .
8 Nb 4c 24 S 4c 2.45 .
8 Nb 4c 25 S 4c 6.97 .
8 Nb 4c 26 S 4c 7.47 .
8 Nb 4c 27 S 4c 2.03 .
8 Nb 4c 28 S 4c 2.44 .
9 Fe 4c 10 Fe 4c 2.76 .
9 Fe 4c 11 Fe 4c 7.16 .
9 Fe 4c 12 Fe 4c 8.54 .
9 Fe 4c 13 S 4c 4.55 .
9 Fe 4c 14 S 4c 2.69 .
9 Fe 4c 15 S 4c 7.09 .
9 Fe 4c 16 S 4c 5.86 .
9 Fe 4c 17 S 4c 4.72 .
9 Fe 4c 18 S 4c 6.34 .
9 Fe 4c 19 S 4c 5.74 .
9 Fe 4c 20 S 4c 5.80 .
9 Fe 4c 21 S 4c 5.54 .
9 Fe 4c 22 S 4c 3.49 .
9 Fe 4c 23 S 4c 6.45 .
9 Fe 4c 24 S 4c 5.65 .
9 Fe 4c 25 S 4c 0.93 .
9 Fe 4c 26 S 4c 1.85 .
9 Fe 4c 27 S 4c 7.46 .
9 Fe 4c 28 S 4c 8.10 .
10 Fe 4c 11 Fe 4c 8.54 .
10 Fe 4c 12 Fe 4c 7.16 .
10 Fe 4c 13 S 4c 2.69 .
10 Fe 4c 14 S 4c 4.55 .
10 Fe 4c 15 S 4c 5.86 .
10 Fe 4c 16 S 4c 7.09 .
10 Fe 4c 17 S 4c 6.34 .
10 Fe 4c 18 S 4c 4.72 .
10 Fe 4c 19 S 4c 5.80 .
10 Fe 4c 20 S 4c 5.74 .
10 Fe 4c 21 S 4c 3.49 .
10 Fe 4c 22 S 4c 5.54 .
10 Fe 4c 23 S 4c 5.65 .
10 Fe 4c 24 S 4c 6.45 .
10 Fe 4c 25 S 4c 1.85 .
10 Fe 4c 26 S 4c 0.93 .
10 Fe 4c 27 S 4c 8.10 .
10 Fe 4c 28 S 4c 7.46 .
11 Fe 4c 12 Fe 4c 2.76 .
11 Fe 4c 13 S 4c 7.09 .
11 Fe 4c 14 S 4c 5.86 .
11 Fe 4c 15 S 4c 4.55 .
11 Fe 4c 16 S 4c 2.69 .
11 Fe 4c 17 S 4c 5.74 .
11 Fe 4c 18 S 4c 5.80 .
11 Fe 4c 19 S 4c 4.72 .
11 Fe 4c 20 S 4c 6.34 .
11 Fe 4c 21 S 4c 6.45 .
11 Fe 4c 22 S 4c 5.65 .
11 Fe 4c 23 S 4c 5.54 .
11 Fe 4c 24 S 4c 3.49 .
11 Fe 4c 25 S 4c 7.46 .
11 Fe 4c 26 S 4c 8.10 .
11 Fe 4c 27 S 4c 0.93 .
11 Fe 4c 28 S 4c 1.85 .
12 Fe 4c 13 S 4c 5.86 .
12 Fe 4c 14 S 4c 7.09 .
12 Fe 4c 15 S 4c 2.69 .
12 Fe 4c 16 S 4c 4.55 .
12 Fe 4c 17 S 4c 5.80 .
12 Fe 4c 18 S 4c 5.74 .
12 Fe 4c 19 S 4c 6.34 .
12 Fe 4c 20 S 4c 4.72 .
12 Fe 4c 21 S 4c 5.65 .
12 Fe 4c 22 S 4c 6.45 .
12 Fe 4c 23 S 4c 3.49 .
12 Fe 4c 24 S 4c 5.54 .
12 Fe 4c 25 S 4c 8.10 .
12 Fe 4c 26 S 4c 7.46 .
12 Fe 4c 27 S 4c 1.85 .
12 Fe 4c 28 S 4c 0.93 .
13 S 4c 14 S 4c 6.41 .
13 S 4c 15 S 4c 5.64 .
13 S 4c 16 S 4c 8.56 .
13 S 4c 17 S 4c 3.81 .
13 S 4c 18 S 4c 2.76 .
13 S 4c 19 S 4c 7.04 .
13 S 4c 20 S 4c 6.15 .
13 S 4c 21 S 4c 1.31 .
13 S 4c 22 S 4c 5.27 .
13 S 4c 23 S 4c 5.80 .
13 S 4c 24 S 4c 7.83 .
13 S 4c 25 S 4c 4.02 .
13 S 4c 26 S 4c 3.05 .
13 S 4c 27 S 4c 6.65 .
13 S 4c 28 S 4c 6.13 .
14 S 4c 15 S 4c 8.56 .
14 S 4c 16 S 4c 5.64 .
14 S 4c 17 S 4c 2.76 .
14 S 4c 18 S 4c 3.81 .
14 S 4c 19 S 4c 6.15 .
14 S 4c 20 S 4c 7.04 .
14 S 4c 21 S 4c 5.27 .
14 S 4c 22 S 4c 1.31 .
14 S 4c 23 S 4c 7.83 .
14 S 4c 24 S 4c 5.80 .
14 S 4c 25 S 4c 3.05 .
14 S 4c 26 S 4c 4.02 .
14 S 4c 27 S 4c 6.13 .
14 S 4c 28 S 4c 6.65 .
15 S 4c 16 S 4c 6.41 .
15 S 4c 17 S 4c 7.04 .
15 S 4c 18 S 4c 6.15 .
15 S 4c 19 S 4c 3.81 .
15 S 4c 20 S 4c 2.76 .
15 S 4c 21 S 4c 5.80 .
15 S 4c 22 S 4c 7.83 .
15 S 4c 23 S 4c 1.31 .
15 S 4c 24 S 4c 5.27 .
15 S 4c 25 S 4c 6.65 .
15 S 4c 26 S 4c 6.13 .
15 S 4c 27 S 4c 4.02 .
15 S 4c 28 S 4c 3.05 .
16 S 4c 17 S 4c 6.15 .
16 S 4c 18 S 4c 7.04 .
16 S 4c 19 S 4c 2.76 .
16 S 4c 20 S 4c 3.81 .
16 S 4c 21 S 4c 7.83 .
16 S 4c 22 S 4c 5.80 .
16 S 4c 23 S 4c 5.27 .
16 S 4c 24 S 4c 1.31 .
16 S 4c 25 S 4c 6.13 .
16 S 4c 26 S 4c 6.65 .
16 S 4c 27 S 4c 3.05 .
16 S 4c 28 S 4c 4.02 .
17 S 4c 18 S 4c 2.18 .
17 S 4c 19 S 4c 7.68 .
17 S 4c 20 S 4c 8.54 .
17 S 4c 21 S 4c 2.90 .
17 S 4c 22 S 4c 1.75 .
17 S 4c 23 S 4c 7.59 .
17 S 4c 24 S 4c 6.67 .
17 S 4c 25 S 4c 5.41 .
17 S 4c 26 S 4c 6.35 .
17 S 4c 27 S 4c 5.58 .
17 S 4c 28 S 4c 5.68 .
18 S 4c 19 S 4c 8.54 .
18 S 4c 20 S 4c 7.68 .
18 S 4c 21 S 4c 1.75 .
18 S 4c 22 S 4c 2.90 .
18 S 4c 23 S 4c 6.67 .
18 S 4c 24 S 4c 7.59 .
18 S 4c 25 S 4c 6.35 .
18 S 4c 26 S 4c 5.41 .
18 S 4c 27 S 4c 5.68 .
18 S 4c 28 S 4c 5.58 .
19 S 4c 20 S 4c 2.18 .
19 S 4c 21 S 4c 7.59 .
19 S 4c 22 S 4c 6.67 .
19 S 4c 23 S 4c 2.90 .
19 S 4c 24 S 4c 1.75 .
19 S 4c 25 S 4c 5.58 .
19 S 4c 26 S 4c 5.68 .
19 S 4c 27 S 4c 5.41 .
19 S 4c 28 S 4c 6.35 .
20 S 4c 21 S 4c 6.67 .
20 S 4c 22 S 4c 7.59 .
20 S 4c 23 S 4c 1.75 .
20 S 4c 24 S 4c 2.90 .
20 S 4c 25 S 4c 5.68 .
20 S 4c 26 S 4c 5.58 .
20 S 4c 27 S 4c 6.35 .
20 S 4c 28 S 4c 5.41 .
21 S 4c 22 S 4c 4.55 .
21 S 4c 23 S 4c 5.98 .
21 S 4c 24 S 4c 8.64 .
21 S 4c 25 S 4c 4.87 .
21 S 4c 26 S 4c 4.24 .
21 S 4c 27 S 4c 6.09 .
21 S 4c 28 S 4c 5.92 .
22 S 4c 23 S 4c 8.64 .
22 S 4c 24 S 4c 5.98 .
22 S 4c 25 S 4c 4.24 .
22 S 4c 26 S 4c 4.87 .
22 S 4c 27 S 4c 5.92 .
22 S 4c 28 S 4c 6.09 .
23 S 4c 24 S 4c 4.55 .
23 S 4c 25 S 4c 6.09 .
23 S 4c 26 S 4c 5.92 .
23 S 4c 27 S 4c 4.87 .
23 S 4c 28 S 4c 4.24 .
24 S 4c 25 S 4c 5.92 .
24 S 4c 26 S 4c 6.09 .
24 S 4c 27 S 4c 4.24 .
24 S 4c 28 S 4c 4.87 .
25 S 4c 26 S 4c 1.90 .
25 S 4c 27 S 4c 7.86 .
25 S 4c 28 S 4c 8.67 .
26 S 4c 27 S 4c 8.67 .
26 S 4c 28 S 4c 7.86 .
27 S 4c 28 S 4c 1.90 .
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-1193958
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