Material:

Mn(NbS2)2

ID:

MMD-2833

Explore database:

Compounds with the same formula: Mn(NbS2)2 (2 entries found)
Compounds with the same elements: Mn-Nb-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

Mn(NbS2)2

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)

10.9068

b (Å)

3.3608

c (Å)

13.1211

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

480.969

Density (g/cm3)

5.096

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-742.5 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: Mn(NbS2)2

2 entries found

Compounds with the same elements: Mn-Nb-S

4 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Nb-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.43 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 0.250000 0.252195 0.339126 4.09 . .
2 Mn 4c 0.250000 0.752195 0.160874 4.09 . .
3 Mn 4c 0.750000 0.747805 0.660874 4.09 . .
4 Mn 4c 0.750000 0.247805 0.839126 4.09 . .
5 Nb 4c 0.250000 0.041662 0.583133 0.02 . .
6 Nb 4c 0.250000 0.541662 0.916867 0.02 . .
7 Nb 4c 0.750000 0.958338 0.416867 0.02 . .
8 Nb 4c 0.750000 0.458338 0.083133 0.02 . .
9 Nb 4c 0.250000 0.114367 0.101933 -0.03 . .
10 Nb 4c 0.250000 0.614367 0.398067 -0.03 . .
11 Nb 4c 0.750000 0.885633 0.898067 -0.03 . .
12 Nb 4c 0.750000 0.385633 0.601933 -0.03 . .
13 S 4c 0.250000 0.325294 0.991922 0.04 . .
14 S 4c 0.250000 0.825294 0.508078 0.04 . .
15 S 4c 0.750000 0.674706 0.008078 0.04 . .
16 S 4c 0.750000 0.174706 0.491922 0.04 . .
17 S 4c 0.250000 0.243755 0.689678 0.05 . .
18 S 4c 0.250000 0.743755 0.810322 0.05 . .
19 S 4c 0.750000 0.756245 0.310322 0.05 . .
20 S 4c 0.750000 0.256245 0.189678 0.05 . .
21 S 4c 0.250000 0.061085 0.912963 0.03 . .
22 S 4c 0.250000 0.561085 0.587037 0.03 . .
23 S 4c 0.750000 0.938915 0.087037 0.03 . .
24 S 4c 0.750000 0.438915 0.412963 0.03 . .
25 S 4c 0.250000 0.032198 0.288602 0.04 . .
26 S 4c 0.250000 0.532198 0.211398 0.04 . .
27 S 4c 0.750000 0.967802 0.711398 0.04 . .
28 S 4c 0.750000 0.467802 0.788602 0.04 . .
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 2.88 .
1 Mn 4c 3 Mn 4c 7.09 .
1 Mn 4c 4 Mn 4c 8.53 .
1 Mn 4c 5 Nb 4c 3.28 .
1 Mn 4c 6 Nb 4c 5.63 .
1 Mn 4c 7 Nb 4c 5.64 .
1 Mn 4c 8 Nb 4c 6.44 .
1 Mn 4c 9 Nb 4c 3.15 .
1 Mn 4c 10 Nb 4c 1.44 .
1 Mn 4c 11 Nb 4c 8.05 .
1 Mn 4c 12 Nb 4c 6.47 .
1 Mn 4c 13 S 4c 4.56 .
1 Mn 4c 14 S 4c 2.64 .
1 Mn 4c 15 S 4c 7.12 .
1 Mn 4c 16 S 4c 5.82 .
1 Mn 4c 17 S 4c 4.60 .
1 Mn 4c 18 S 4c 6.40 .
1 Mn 4c 19 S 4c 5.71 .
1 Mn 4c 20 S 4c 5.80 .
1 Mn 4c 21 S 4c 5.63 .
1 Mn 4c 22 S 4c 3.41 .
1 Mn 4c 23 S 4c 6.46 .
1 Mn 4c 24 S 4c 5.57 .
1 Mn 4c 25 S 4c 0.99 .
1 Mn 4c 26 S 4c 1.92 .
1 Mn 4c 27 S 4c 7.38 .
1 Mn 4c 28 S 4c 8.07 .
2 Mn 4c 3 Mn 4c 8.53 .
2 Mn 4c 4 Mn 4c 7.09 .
2 Mn 4c 5 Nb 4c 5.63 .
2 Mn 4c 6 Nb 4c 3.28 .
2 Mn 4c 7 Nb 4c 6.44 .
2 Mn 4c 8 Nb 4c 5.64 .
2 Mn 4c 9 Nb 4c 1.44 .
2 Mn 4c 10 Nb 4c 3.15 .
2 Mn 4c 11 Nb 4c 6.47 .
2 Mn 4c 12 Nb 4c 8.05 .
2 Mn 4c 13 S 4c 2.64 .
2 Mn 4c 14 S 4c 4.56 .
2 Mn 4c 15 S 4c 5.82 .
2 Mn 4c 16 S 4c 7.12 .
2 Mn 4c 17 S 4c 6.40 .
2 Mn 4c 18 S 4c 4.60 .
2 Mn 4c 19 S 4c 5.80 .
2 Mn 4c 20 S 4c 5.71 .
2 Mn 4c 21 S 4c 3.41 .
2 Mn 4c 22 S 4c 5.63 .
2 Mn 4c 23 S 4c 5.57 .
2 Mn 4c 24 S 4c 6.46 .
2 Mn 4c 25 S 4c 1.92 .
2 Mn 4c 26 S 4c 0.99 .
2 Mn 4c 27 S 4c 8.07 .
2 Mn 4c 28 S 4c 7.38 .
3 Mn 4c 4 Mn 4c 2.88 .
3 Mn 4c 5 Nb 4c 5.64 .
3 Mn 4c 6 Nb 4c 6.44 .
3 Mn 4c 7 Nb 4c 3.28 .
3 Mn 4c 8 Nb 4c 5.63 .
3 Mn 4c 9 Nb 4c 8.05 .
3 Mn 4c 10 Nb 4c 6.47 .
3 Mn 4c 11 Nb 4c 3.15 .
3 Mn 4c 12 Nb 4c 1.44 .
3 Mn 4c 13 S 4c 7.12 .
3 Mn 4c 14 S 4c 5.82 .
3 Mn 4c 15 S 4c 4.56 .
3 Mn 4c 16 S 4c 2.64 .
3 Mn 4c 17 S 4c 5.71 .
3 Mn 4c 18 S 4c 5.80 .
3 Mn 4c 19 S 4c 4.60 .
3 Mn 4c 20 S 4c 6.40 .
3 Mn 4c 21 S 4c 6.46 .
3 Mn 4c 22 S 4c 5.57 .
3 Mn 4c 23 S 4c 5.63 .
3 Mn 4c 24 S 4c 3.41 .
3 Mn 4c 25 S 4c 7.38 .
3 Mn 4c 26 S 4c 8.07 .
3 Mn 4c 27 S 4c 0.99 .
3 Mn 4c 28 S 4c 1.92 .
4 Mn 4c 5 Nb 4c 6.44 .
4 Mn 4c 6 Nb 4c 5.64 .
4 Mn 4c 7 Nb 4c 5.63 .
4 Mn 4c 8 Nb 4c 3.28 .
4 Mn 4c 9 Nb 4c 6.47 .
4 Mn 4c 10 Nb 4c 8.05 .
4 Mn 4c 11 Nb 4c 1.44 .
4 Mn 4c 12 Nb 4c 3.15 .
4 Mn 4c 13 S 4c 5.82 .
4 Mn 4c 14 S 4c 7.12 .
4 Mn 4c 15 S 4c 2.64 .
4 Mn 4c 16 S 4c 4.56 .
4 Mn 4c 17 S 4c 5.80 .
4 Mn 4c 18 S 4c 5.71 .
4 Mn 4c 19 S 4c 6.40 .
4 Mn 4c 20 S 4c 4.60 .
4 Mn 4c 21 S 4c 5.57 .
4 Mn 4c 22 S 4c 6.46 .
4 Mn 4c 23 S 4c 3.41 .
4 Mn 4c 24 S 4c 5.63 .
4 Mn 4c 25 S 4c 8.07 .
4 Mn 4c 26 S 4c 7.38 .
4 Mn 4c 27 S 4c 1.92 .
4 Mn 4c 28 S 4c 0.99 .
5 Nb 4c 6 Nb 4c 4.69 .
5 Nb 4c 7 Nb 4c 5.88 .
5 Nb 4c 8 Nb 4c 8.65 .
5 Nb 4c 9 Nb 4c 6.32 .
5 Nb 4c 10 Nb 4c 2.82 .
5 Nb 4c 11 Nb 4c 6.86 .
5 Nb 4c 12 Nb 4c 5.58 .
5 Nb 4c 13 S 4c 5.45 .
5 Nb 4c 14 S 4c 1.22 .
5 Nb 4c 15 S 4c 7.90 .
5 Nb 4c 16 S 4c 5.60 .
5 Nb 4c 17 S 4c 1.55 .
5 Nb 4c 18 S 4c 3.14 .
5 Nb 4c 19 S 4c 6.59 .
5 Nb 4c 20 S 4c 7.54 .
5 Nb 4c 21 S 4c 4.33 .
5 Nb 4c 22 S 4c 1.62 .
5 Nb 4c 23 S 4c 8.50 .
5 Nb 4c 24 S 4c 6.04 .
5 Nb 4c 25 S 4c 3.86 .
5 Nb 4c 26 S 4c 5.15 .
5 Nb 4c 27 S 4c 5.71 .
5 Nb 4c 28 S 4c 6.25 .
6 Nb 4c 7 Nb 4c 8.65 .
6 Nb 4c 8 Nb 4c 5.88 .
6 Nb 4c 9 Nb 4c 2.82 .
6 Nb 4c 10 Nb 4c 6.32 .
6 Nb 4c 11 Nb 4c 5.58 .
6 Nb 4c 12 Nb 4c 6.86 .
6 Nb 4c 13 S 4c 1.22 .
6 Nb 4c 14 S 4c 5.45 .
6 Nb 4c 15 S 4c 5.60 .
6 Nb 4c 16 S 4c 7.90 .
6 Nb 4c 17 S 4c 3.14 .
6 Nb 4c 18 S 4c 1.55 .
6 Nb 4c 19 S 4c 7.54 .
6 Nb 4c 20 S 4c 6.59 .
6 Nb 4c 21 S 4c 1.62 .
6 Nb 4c 22 S 4c 4.33 .
6 Nb 4c 23 S 4c 6.04 .
6 Nb 4c 24 S 4c 8.50 .
6 Nb 4c 25 S 4c 5.15 .
6 Nb 4c 26 S 4c 3.86 .
6 Nb 4c 27 S 4c 6.25 .
6 Nb 4c 28 S 4c 5.71 .
7 Nb 4c 8 Nb 4c 4.69 .
7 Nb 4c 9 Nb 4c 6.86 .
7 Nb 4c 10 Nb 4c 5.58 .
7 Nb 4c 11 Nb 4c 6.32 .
7 Nb 4c 12 Nb 4c 2.82 .
7 Nb 4c 13 S 4c 7.90 .
7 Nb 4c 14 S 4c 5.60 .
7 Nb 4c 15 S 4c 5.45 .
7 Nb 4c 16 S 4c 1.22 .
7 Nb 4c 17 S 4c 6.59 .
7 Nb 4c 18 S 4c 7.54 .
7 Nb 4c 19 S 4c 1.55 .
7 Nb 4c 20 S 4c 3.14 .
7 Nb 4c 21 S 4c 8.50 .
7 Nb 4c 22 S 4c 6.04 .
7 Nb 4c 23 S 4c 4.33 .
7 Nb 4c 24 S 4c 1.62 .
7 Nb 4c 25 S 4c 5.71 .
7 Nb 4c 26 S 4c 6.25 .
7 Nb 4c 27 S 4c 3.86 .
7 Nb 4c 28 S 4c 5.15 .
8 Nb 4c 9 Nb 4c 5.58 .
8 Nb 4c 10 Nb 4c 6.86 .
8 Nb 4c 11 Nb 4c 2.82 .
8 Nb 4c 12 Nb 4c 6.32 .
8 Nb 4c 13 S 4c 5.60 .
8 Nb 4c 14 S 4c 7.90 .
8 Nb 4c 15 S 4c 1.22 .
8 Nb 4c 16 S 4c 5.45 .
8 Nb 4c 17 S 4c 7.54 .
8 Nb 4c 18 S 4c 6.59 .
8 Nb 4c 19 S 4c 3.14 .
8 Nb 4c 20 S 4c 1.55 .
8 Nb 4c 21 S 4c 6.04 .
8 Nb 4c 22 S 4c 8.50 .
8 Nb 4c 23 S 4c 1.62 .
8 Nb 4c 24 S 4c 4.33 .
8 Nb 4c 25 S 4c 6.25 .
8 Nb 4c 26 S 4c 5.71 .
8 Nb 4c 27 S 4c 5.15 .
8 Nb 4c 28 S 4c 3.86 .
9 Nb 4c 10 Nb 4c 4.23 .
9 Nb 4c 11 Nb 4c 6.12 .
9 Nb 4c 12 Nb 4c 8.58 .
9 Nb 4c 13 S 4c 1.61 .
9 Nb 4c 14 S 4c 5.42 .
9 Nb 4c 15 S 4c 5.78 .
9 Nb 4c 16 S 4c 7.48 .
9 Nb 4c 17 S 4c 5.43 .
9 Nb 4c 18 S 4c 4.02 .
9 Nb 4c 19 S 4c 6.22 .
9 Nb 4c 20 S 4c 5.59 .
9 Nb 4c 21 S 4c 2.49 .
9 Nb 4c 22 S 4c 6.54 .
9 Nb 4c 23 S 4c 5.49 .
9 Nb 4c 24 S 4c 6.90 .
9 Nb 4c 25 S 4c 2.46 .
9 Nb 4c 26 S 4c 2.01 .
9 Nb 4c 27 S 4c 7.50 .
9 Nb 4c 28 S 4c 6.93 .
10 Nb 4c 11 Nb 4c 8.58 .
10 Nb 4c 12 Nb 4c 6.12 .
10 Nb 4c 13 S 4c 5.42 .
10 Nb 4c 14 S 4c 1.61 .
10 Nb 4c 15 S 4c 7.48 .
10 Nb 4c 16 S 4c 5.78 .
10 Nb 4c 17 S 4c 4.02 .
10 Nb 4c 18 S 4c 5.43 .
10 Nb 4c 19 S 4c 5.59 .
10 Nb 4c 20 S 4c 6.22 .
10 Nb 4c 21 S 4c 6.54 .
10 Nb 4c 22 S 4c 2.49 .
10 Nb 4c 23 S 4c 6.90 .
10 Nb 4c 24 S 4c 5.49 .
10 Nb 4c 25 S 4c 2.01 .
10 Nb 4c 26 S 4c 2.46 .
10 Nb 4c 27 S 4c 6.93 .
10 Nb 4c 28 S 4c 7.50 .
11 Nb 4c 12 Nb 4c 4.23 .
11 Nb 4c 13 S 4c 5.78 .
11 Nb 4c 14 S 4c 7.48 .
11 Nb 4c 15 S 4c 1.61 .
11 Nb 4c 16 S 4c 5.42 .
11 Nb 4c 17 S 4c 6.22 .
11 Nb 4c 18 S 4c 5.59 .
11 Nb 4c 19 S 4c 5.43 .
11 Nb 4c 20 S 4c 4.02 .
11 Nb 4c 21 S 4c 5.49 .
11 Nb 4c 22 S 4c 6.90 .
11 Nb 4c 23 S 4c 2.49 .
11 Nb 4c 24 S 4c 6.54 .
11 Nb 4c 25 S 4c 7.50 .
11 Nb 4c 26 S 4c 6.93 .
11 Nb 4c 27 S 4c 2.46 .
11 Nb 4c 28 S 4c 2.01 .
12 Nb 4c 13 S 4c 7.48 .
12 Nb 4c 14 S 4c 5.78 .
12 Nb 4c 15 S 4c 5.42 .
12 Nb 4c 16 S 4c 1.61 .
12 Nb 4c 17 S 4c 5.59 .
12 Nb 4c 18 S 4c 6.22 .
12 Nb 4c 19 S 4c 4.02 .
12 Nb 4c 20 S 4c 5.43 .
12 Nb 4c 21 S 4c 6.90 .
12 Nb 4c 22 S 4c 5.49 .
12 Nb 4c 23 S 4c 6.54 .
12 Nb 4c 24 S 4c 2.49 .
12 Nb 4c 25 S 4c 6.93 .
12 Nb 4c 26 S 4c 7.50 .
12 Nb 4c 27 S 4c 2.01 .
12 Nb 4c 28 S 4c 2.46 .
13 S 4c 14 S 4c 6.57 .
13 S 4c 15 S 4c 5.58 .
13 S 4c 16 S 4c 8.55 .
13 S 4c 17 S 4c 3.98 .
13 S 4c 18 S 4c 2.77 .
13 S 4c 19 S 4c 7.02 .
13 S 4c 20 S 4c 6.04 .
13 S 4c 21 S 4c 1.36 .
13 S 4c 22 S 4c 5.37 .
13 S 4c 23 S 4c 5.74 .
13 S 4c 24 S 4c 7.77 .
13 S 4c 25 S 4c 4.02 .
13 S 4c 26 S 4c 2.96 .
13 S 4c 27 S 4c 6.69 .
13 S 4c 28 S 4c 6.09 .
14 S 4c 15 S 4c 8.55 .
14 S 4c 16 S 4c 5.58 .
14 S 4c 17 S 4c 2.77 .
14 S 4c 18 S 4c 3.98 .
14 S 4c 19 S 4c 6.04 .
14 S 4c 20 S 4c 7.02 .
14 S 4c 21 S 4c 5.37 .
14 S 4c 22 S 4c 1.36 .
14 S 4c 23 S 4c 7.77 .
14 S 4c 24 S 4c 5.74 .
14 S 4c 25 S 4c 2.96 .
14 S 4c 26 S 4c 4.02 .
14 S 4c 27 S 4c 6.09 .
14 S 4c 28 S 4c 6.69 .
15 S 4c 16 S 4c 6.57 .
15 S 4c 17 S 4c 7.02 .
15 S 4c 18 S 4c 6.04 .
15 S 4c 19 S 4c 3.98 .
15 S 4c 20 S 4c 2.77 .
15 S 4c 21 S 4c 5.74 .
15 S 4c 22 S 4c 7.77 .
15 S 4c 23 S 4c 1.36 .
15 S 4c 24 S 4c 5.37 .
15 S 4c 25 S 4c 6.69 .
15 S 4c 26 S 4c 6.09 .
15 S 4c 27 S 4c 4.02 .
15 S 4c 28 S 4c 2.96 .
16 S 4c 17 S 4c 6.04 .
16 S 4c 18 S 4c 7.02 .
16 S 4c 19 S 4c 2.77 .
16 S 4c 20 S 4c 3.98 .
16 S 4c 21 S 4c 7.77 .
16 S 4c 22 S 4c 5.74 .
16 S 4c 23 S 4c 5.37 .
16 S 4c 24 S 4c 1.36 .
16 S 4c 25 S 4c 6.09 .
16 S 4c 26 S 4c 6.69 .
16 S 4c 27 S 4c 2.96 .
16 S 4c 28 S 4c 4.02 .
17 S 4c 18 S 4c 2.31 .
17 S 4c 19 S 4c 7.56 .
17 S 4c 20 S 4c 8.53 .
17 S 4c 21 S 4c 2.99 .
17 S 4c 22 S 4c 1.72 .
17 S 4c 23 S 4c 7.61 .
17 S 4c 24 S 4c 6.58 .
17 S 4c 25 S 4c 5.31 .
17 S 4c 26 S 4c 6.35 .
17 S 4c 27 S 4c 5.54 .
17 S 4c 28 S 4c 5.66 .
18 S 4c 19 S 4c 8.53 .
18 S 4c 20 S 4c 7.56 .
18 S 4c 21 S 4c 1.72 .
18 S 4c 22 S 4c 2.99 .
18 S 4c 23 S 4c 6.58 .
18 S 4c 24 S 4c 7.61 .
18 S 4c 25 S 4c 6.35 .
18 S 4c 26 S 4c 5.31 .
18 S 4c 27 S 4c 5.66 .
18 S 4c 28 S 4c 5.54 .
19 S 4c 20 S 4c 2.31 .
19 S 4c 21 S 4c 7.61 .
19 S 4c 22 S 4c 6.58 .
19 S 4c 23 S 4c 2.99 .
19 S 4c 24 S 4c 1.72 .
19 S 4c 25 S 4c 5.54 .
19 S 4c 26 S 4c 5.66 .
19 S 4c 27 S 4c 5.31 .
19 S 4c 28 S 4c 6.35 .
20 S 4c 21 S 4c 6.58 .
20 S 4c 22 S 4c 7.61 .
20 S 4c 23 S 4c 1.72 .
20 S 4c 24 S 4c 2.99 .
20 S 4c 25 S 4c 5.66 .
20 S 4c 26 S 4c 5.54 .
20 S 4c 27 S 4c 6.35 .
20 S 4c 28 S 4c 5.31 .
21 S 4c 22 S 4c 4.59 .
21 S 4c 23 S 4c 5.93 .
21 S 4c 24 S 4c 8.63 .
21 S 4c 25 S 4c 4.93 .
21 S 4c 26 S 4c 4.22 .
21 S 4c 27 S 4c 6.07 .
21 S 4c 28 S 4c 5.85 .
22 S 4c 23 S 4c 8.63 .
22 S 4c 24 S 4c 5.93 .
22 S 4c 25 S 4c 4.22 .
22 S 4c 26 S 4c 4.93 .
22 S 4c 27 S 4c 5.85 .
22 S 4c 28 S 4c 6.07 .
23 S 4c 24 S 4c 4.59 .
23 S 4c 25 S 4c 6.07 .
23 S 4c 26 S 4c 5.85 .
23 S 4c 27 S 4c 4.93 .
23 S 4c 28 S 4c 4.22 .
24 S 4c 25 S 4c 5.85 .
24 S 4c 26 S 4c 6.07 .
24 S 4c 27 S 4c 4.22 .
24 S 4c 28 S 4c 4.93 .
25 S 4c 26 S 4c 1.96 .
25 S 4c 27 S 4c 7.78 .
25 S 4c 28 S 4c 8.66 .
26 S 4c 27 S 4c 8.66 .
26 S 4c 28 S 4c 7.78 .
27 S 4c 28 S 4c 1.96 .
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-1193946
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