Material:

Co

ID:

MMD-857

Explore database:

Compounds with the same formula: Co (6 entries found)
Compounds with the same elements: Co (6 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

tetragonal

Space group number

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Co

The number of formula units per unit cell

28

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.3670

b (Å)

8.3670

c (Å)

4.5555

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

318.916

Density (g/cm3)

8.592

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

127.4 meV/atom

Formation energy above hull

127.4 meV/atom

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Co

6 entries found

Compounds with the same elements: Co

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

47.23 μB/cell

Averaged magnetic moment

1.69 μB/atom

Magnetic polarization, Js = μ0Ms

1.73 T (= 1376.7 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 Co 4f 0.905962 0.094038 0.500000 1.81 . .
2 Co 4f 0.094038 0.905962 0.500000 1.81 . .
3 Co 4f 0.405962 0.405962 0.000000 1.81 . .
4 Co 4f 0.594038 0.594038 0.000000 1.81 . .
5 Co 8i 0.973270 0.361966 0.500000 1.73 . .
6 Co 8i 0.026730 0.638034 0.500000 1.73 . .
7 Co 8i 0.473270 0.138034 0.000000 1.73 . .
8 Co 8i 0.526730 0.861966 0.000000 1.73 . .
9 Co 8i 0.361966 0.973270 0.500000 1.73 . .
10 Co 8i 0.638034 0.026730 0.500000 1.73 . .
11 Co 8i 0.138034 0.473270 0.000000 1.73 . .
12 Co 8i 0.861966 0.526730 0.000000 1.73 . .
13 Co 8i 0.251739 0.444409 0.500000 1.74 . .
14 Co 8i 0.748261 0.555591 0.500000 1.74 . .
15 Co 8i 0.751739 0.055591 0.000000 1.74 . .
16 Co 8i 0.248261 0.944409 0.000000 1.74 . .
17 Co 8i 0.444409 0.251739 0.500000 1.74 . .
18 Co 8i 0.555591 0.748261 0.500000 1.74 . .
19 Co 8i 0.055591 0.751739 0.000000 1.74 . .
20 Co 8i 0.944409 0.248261 0.000000 1.74 . .
21 Co 8j 0.686348 0.313652 0.249566 1.75 . .
22 Co 8j 0.313652 0.686348 0.249566 1.75 . .
23 Co 8j 0.186348 0.186348 0.749566 1.75 . .
24 Co 8j 0.813652 0.813652 0.749566 1.75 . .
25 Co 8j 0.313652 0.686348 0.750434 1.75 . .
26 Co 8j 0.686348 0.313652 0.750434 1.75 . .
27 Co 8j 0.813652 0.813652 0.250434 1.75 . .
28 Co 8j 0.186348 0.186348 0.250434 1.75 . .
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 4f 2 Co 4f 2.23 .
1 Co 4f 3 Co 4f 5.43 .
1 Co 4f 4 Co 4f 5.43 .
1 Co 4f 5 Co 8i 2.31 .
1 Co 4f 6 Co 8i 3.95 .
1 Co 4f 7 Co 8i 4.29 .
1 Co 4f 8 Co 8i 4.36 .
1 Co 4f 9 Co 8i 3.95 .
1 Co 4f 10 Co 8i 2.31 .
1 Co 4f 11 Co 8i 4.36 .
1 Co 4f 12 Co 8i 4.29 .
1 Co 4f 13 Co 8i 4.12 .
1 Co 4f 14 Co 8i 4.08 .
1 Co 4f 15 Co 8i 2.64 .
1 Co 4f 16 Co 8i 3.87 .
1 Co 4f 17 Co 8i 4.08 .
1 Co 4f 18 Co 8i 4.12 .
1 Co 4f 19 Co 8i 3.87 .
1 Co 4f 20 Co 8i 2.64 .
1 Co 4f 21 Co 8j 2.84 .
1 Co 4f 22 Co 8j 4.96 .
1 Co 4f 23 Co 8j 2.72 .
1 Co 4f 24 Co 8j 2.72 .
1 Co 4f 25 Co 8j 4.96 .
1 Co 4f 26 Co 8j 2.84 .
1 Co 4f 27 Co 8j 2.72 .
1 Co 4f 28 Co 8j 2.72 .
2 Co 4f 3 Co 4f 5.43 .
2 Co 4f 4 Co 4f 5.43 .
2 Co 4f 5 Co 8i 3.95 .
2 Co 4f 6 Co 8i 2.31 .
2 Co 4f 7 Co 8i 4.36 .
2 Co 4f 8 Co 8i 4.29 .
2 Co 4f 9 Co 8i 2.31 .
2 Co 4f 10 Co 8i 3.95 .
2 Co 4f 11 Co 8i 4.29 .
2 Co 4f 12 Co 8i 4.36 .
2 Co 4f 13 Co 8i 4.08 .
2 Co 4f 14 Co 8i 4.12 .
2 Co 4f 15 Co 8i 3.87 .
2 Co 4f 16 Co 8i 2.64 .
2 Co 4f 17 Co 8i 4.12 .
2 Co 4f 18 Co 8i 4.08 .
2 Co 4f 19 Co 8i 2.64 .
2 Co 4f 20 Co 8i 3.87 .
2 Co 4f 21 Co 8j 4.96 .
2 Co 4f 22 Co 8j 2.84 .
2 Co 4f 23 Co 8j 2.72 .
2 Co 4f 24 Co 8j 2.72 .
2 Co 4f 25 Co 8j 2.84 .
2 Co 4f 26 Co 8j 4.96 .
2 Co 4f 27 Co 8j 2.72 .
2 Co 4f 28 Co 8j 2.72 .
3 Co 4f 4 Co 4f 2.23 .
3 Co 4f 5 Co 8i 4.29 .
3 Co 4f 6 Co 8i 4.36 .
3 Co 4f 7 Co 8i 2.31 .
3 Co 4f 8 Co 8i 3.95 .
3 Co 4f 9 Co 8i 4.29 .
3 Co 4f 10 Co 8i 4.36 .
3 Co 4f 11 Co 8i 2.31 .
3 Co 4f 12 Co 8i 3.95 .
3 Co 4f 13 Co 8i 2.64 .
3 Co 4f 14 Co 8i 3.87 .
3 Co 4f 15 Co 8i 4.12 .
3 Co 4f 16 Co 8i 4.08 .
3 Co 4f 17 Co 8i 2.64 .
3 Co 4f 18 Co 8i 3.87 .
3 Co 4f 19 Co 8i 4.12 .
3 Co 4f 20 Co 8i 4.08 .
3 Co 4f 21 Co 8j 2.72 .
3 Co 4f 22 Co 8j 2.72 .
3 Co 4f 23 Co 8j 2.84 .
3 Co 4f 24 Co 8j 4.96 .
3 Co 4f 25 Co 8j 2.72 .
3 Co 4f 26 Co 8j 2.72 .
3 Co 4f 27 Co 8j 4.96 .
3 Co 4f 28 Co 8j 2.84 .
4 Co 4f 5 Co 8i 4.36 .
4 Co 4f 6 Co 8i 4.29 .
4 Co 4f 7 Co 8i 3.95 .
4 Co 4f 8 Co 8i 2.31 .
4 Co 4f 9 Co 8i 4.36 .
4 Co 4f 10 Co 8i 4.29 .
4 Co 4f 11 Co 8i 3.95 .
4 Co 4f 12 Co 8i 2.31 .
4 Co 4f 13 Co 8i 3.87 .
4 Co 4f 14 Co 8i 2.64 .
4 Co 4f 15 Co 8i 4.08 .
4 Co 4f 16 Co 8i 4.12 .
4 Co 4f 17 Co 8i 3.87 .
4 Co 4f 18 Co 8i 2.64 .
4 Co 4f 19 Co 8i 4.08 .
4 Co 4f 20 Co 8i 4.12 .
4 Co 4f 21 Co 8j 2.72 .
4 Co 4f 22 Co 8j 2.72 .
4 Co 4f 23 Co 8j 4.96 .
4 Co 4f 24 Co 8j 2.84 .
4 Co 4f 25 Co 8j 2.72 .
4 Co 4f 26 Co 8j 2.72 .
4 Co 4f 27 Co 8j 2.84 .
4 Co 4f 28 Co 8j 4.96 .
5 Co 8i 6 Co 8i 2.35 .
5 Co 8i 7 Co 8i 5.12 .
5 Co 8i 8 Co 8i 6.05 .
5 Co 8i 9 Co 8i 4.60 .
5 Co 8i 10 Co 8i 3.97 .
5 Co 8i 11 Co 8i 2.82 .
5 Co 8i 12 Co 8i 2.82 .
5 Co 8i 13 Co 8i 2.43 .
5 Co 8i 14 Co 8i 2.48 .
5 Co 8i 15 Co 8i 3.90 .
5 Co 8i 16 Co 8i 4.76 .
5 Co 8i 17 Co 8i 4.05 .
5 Co 8i 18 Co 8i 4.76 .
5 Co 8i 19 Co 8i 4.04 .
5 Co 8i 20 Co 8i 2.48 .
5 Co 8i 21 Co 8j 2.69 .
5 Co 8i 22 Co 8j 4.10 .
5 Co 8i 23 Co 8j 2.57 .
5 Co 8i 24 Co 8j 4.17 .
5 Co 8i 25 Co 8j 4.10 .
5 Co 8i 26 Co 8j 2.69 .
5 Co 8i 27 Co 8j 4.17 .
5 Co 8i 28 Co 8j 2.57 .
6 Co 8i 7 Co 8i 6.05 .
6 Co 8i 8 Co 8i 5.12 .
6 Co 8i 9 Co 8i 3.97 .
6 Co 8i 10 Co 8i 4.60 .
6 Co 8i 11 Co 8i 2.82 .
6 Co 8i 12 Co 8i 2.82 .
6 Co 8i 13 Co 8i 2.48 .
6 Co 8i 14 Co 8i 2.43 .
6 Co 8i 15 Co 8i 4.76 .
6 Co 8i 16 Co 8i 3.90 .
6 Co 8i 17 Co 8i 4.76 .
6 Co 8i 18 Co 8i 4.05 .
6 Co 8i 19 Co 8i 2.48 .
6 Co 8i 20 Co 8i 4.04 .
6 Co 8i 21 Co 8j 4.10 .
6 Co 8i 22 Co 8j 2.69 .
6 Co 8i 23 Co 8j 4.17 .
6 Co 8i 24 Co 8j 2.57 .
6 Co 8i 25 Co 8j 2.69 .
6 Co 8i 26 Co 8j 4.10 .
6 Co 8i 27 Co 8j 2.57 .
6 Co 8i 28 Co 8j 4.17 .
7 Co 8i 8 Co 8i 2.35 .
7 Co 8i 9 Co 8i 2.82 .
7 Co 8i 10 Co 8i 2.82 .
7 Co 8i 11 Co 8i 3.97 .
7 Co 8i 12 Co 8i 4.60 .
7 Co 8i 13 Co 8i 3.90 .
7 Co 8i 14 Co 8i 4.76 .
7 Co 8i 15 Co 8i 2.43 .
7 Co 8i 16 Co 8i 2.48 .
7 Co 8i 17 Co 8i 2.48 .
7 Co 8i 18 Co 8i 4.04 .
7 Co 8i 19 Co 8i 4.76 .
7 Co 8i 20 Co 8i 4.05 .
7 Co 8i 21 Co 8j 2.57 .
7 Co 8i 22 Co 8j 4.17 .
7 Co 8i 23 Co 8j 2.69 .
7 Co 8i 24 Co 8j 4.10 .
7 Co 8i 25 Co 8j 4.17 .
7 Co 8i 26 Co 8j 2.57 .
7 Co 8i 27 Co 8j 4.10 .
7 Co 8i 28 Co 8j 2.69 .
8 Co 8i 9 Co 8i 2.82 .
8 Co 8i 10 Co 8i 2.82 .
8 Co 8i 11 Co 8i 4.60 .
8 Co 8i 12 Co 8i 3.97 .
8 Co 8i 13 Co 8i 4.76 .
8 Co 8i 14 Co 8i 3.90 .
8 Co 8i 15 Co 8i 2.48 .
8 Co 8i 16 Co 8i 2.43 .
8 Co 8i 17 Co 8i 4.04 .
8 Co 8i 18 Co 8i 2.48 .
8 Co 8i 19 Co 8i 4.05 .
8 Co 8i 20 Co 8i 4.76 .
8 Co 8i 21 Co 8j 4.17 .
8 Co 8i 22 Co 8j 2.57 .
8 Co 8i 23 Co 8j 4.10 .
8 Co 8i 24 Co 8j 2.69 .
8 Co 8i 25 Co 8j 2.57 .
8 Co 8i 26 Co 8j 4.17 .
8 Co 8i 27 Co 8j 2.69 .
8 Co 8i 28 Co 8j 4.10 .
9 Co 8i 10 Co 8i 2.35 .
9 Co 8i 11 Co 8i 5.12 .
9 Co 8i 12 Co 8i 6.05 .
9 Co 8i 13 Co 8i 4.05 .
9 Co 8i 14 Co 8i 4.76 .
9 Co 8i 15 Co 8i 4.04 .
9 Co 8i 16 Co 8i 2.48 .
9 Co 8i 17 Co 8i 2.43 .
9 Co 8i 18 Co 8i 2.48 .
9 Co 8i 19 Co 8i 3.90 .
9 Co 8i 20 Co 8i 4.76 .
9 Co 8i 21 Co 8j 4.10 .
9 Co 8i 22 Co 8j 2.69 .
9 Co 8i 23 Co 8j 2.57 .
9 Co 8i 24 Co 8j 4.17 .
9 Co 8i 25 Co 8j 2.69 .
9 Co 8i 26 Co 8j 4.10 .
9 Co 8i 27 Co 8j 4.17 .
9 Co 8i 28 Co 8j 2.57 .
10 Co 8i 11 Co 8i 6.05 .
10 Co 8i 12 Co 8i 5.12 .
10 Co 8i 13 Co 8i 4.76 .
10 Co 8i 14 Co 8i 4.05 .
10 Co 8i 15 Co 8i 2.48 .
10 Co 8i 16 Co 8i 4.04 .
10 Co 8i 17 Co 8i 2.48 .
10 Co 8i 18 Co 8i 2.43 .
10 Co 8i 19 Co 8i 4.76 .
10 Co 8i 20 Co 8i 3.90 .
10 Co 8i 21 Co 8j 2.69 .
10 Co 8i 22 Co 8j 4.10 .
10 Co 8i 23 Co 8j 4.17 .
10 Co 8i 24 Co 8j 2.57 .
10 Co 8i 25 Co 8j 4.10 .
10 Co 8i 26 Co 8j 2.69 .
10 Co 8i 27 Co 8j 2.57 .
10 Co 8i 28 Co 8j 4.17 .
11 Co 8i 12 Co 8i 2.35 .
11 Co 8i 13 Co 8i 2.48 .
11 Co 8i 14 Co 8i 4.04 .
11 Co 8i 15 Co 8i 4.76 .
11 Co 8i 16 Co 8i 4.05 .
11 Co 8i 17 Co 8i 3.90 .
11 Co 8i 18 Co 8i 4.76 .
11 Co 8i 19 Co 8i 2.43 .
11 Co 8i 20 Co 8i 2.48 .
11 Co 8i 21 Co 8j 4.17 .
11 Co 8i 22 Co 8j 2.57 .
11 Co 8i 23 Co 8j 2.69 .
11 Co 8i 24 Co 8j 4.10 .
11 Co 8i 25 Co 8j 2.57 .
11 Co 8i 26 Co 8j 4.17 .
11 Co 8i 27 Co 8j 4.10 .
11 Co 8i 28 Co 8j 2.69 .
12 Co 8i 13 Co 8i 4.04 .
12 Co 8i 14 Co 8i 2.48 .
12 Co 8i 15 Co 8i 4.05 .
12 Co 8i 16 Co 8i 4.76 .
12 Co 8i 17 Co 8i 4.76 .
12 Co 8i 18 Co 8i 3.90 .
12 Co 8i 19 Co 8i 2.48 .
12 Co 8i 20 Co 8i 2.43 .
12 Co 8i 21 Co 8j 2.57 .
12 Co 8i 22 Co 8j 4.17 .
12 Co 8i 23 Co 8j 4.10 .
12 Co 8i 24 Co 8j 2.69 .
12 Co 8i 25 Co 8j 4.17 .
12 Co 8i 26 Co 8j 2.57 .
12 Co 8i 27 Co 8j 2.69 .
12 Co 8i 28 Co 8j 4.10 .
13 Co 8i 14 Co 8i 4.26 .
13 Co 8i 15 Co 8i 5.77 .
13 Co 8i 16 Co 8i 4.76 .
13 Co 8i 17 Co 8i 2.28 .
13 Co 8i 18 Co 8i 3.60 .
13 Co 8i 19 Co 8i 3.81 .
13 Co 8i 20 Co 8i 3.81 .
13 Co 8i 21 Co 8j 3.97 .
13 Co 8i 22 Co 8j 2.38 .
13 Co 8i 23 Co 8j 2.50 .
13 Co 8i 24 Co 8j 4.93 .
13 Co 8i 25 Co 8j 2.38 .
13 Co 8i 26 Co 8j 3.97 .
13 Co 8i 27 Co 8j 4.93 .
13 Co 8i 28 Co 8j 2.50 .
14 Co 8i 15 Co 8i 4.76 .
14 Co 8i 16 Co 8i 5.77 .
14 Co 8i 17 Co 8i 3.60 .
14 Co 8i 18 Co 8i 2.28 .
14 Co 8i 19 Co 8i 3.81 .
14 Co 8i 20 Co 8i 3.81 .
14 Co 8i 21 Co 8j 2.38 .
14 Co 8i 22 Co 8j 3.97 .
14 Co 8i 23 Co 8j 4.93 .
14 Co 8i 24 Co 8j 2.50 .
14 Co 8i 25 Co 8j 3.97 .
14 Co 8i 26 Co 8j 2.38 .
14 Co 8i 27 Co 8j 2.50 .
14 Co 8i 28 Co 8j 4.93 .
15 Co 8i 16 Co 8i 4.26 .
15 Co 8i 17 Co 8i 3.81 .
15 Co 8i 18 Co 8i 3.81 .
15 Co 8i 19 Co 8i 3.60 .
15 Co 8i 20 Co 8i 2.28 .
15 Co 8i 21 Co 8j 2.50 .
15 Co 8i 22 Co 8j 4.93 .
15 Co 8i 23 Co 8j 3.97 .
15 Co 8i 24 Co 8j 2.38 .
15 Co 8i 25 Co 8j 4.93 .
15 Co 8i 26 Co 8j 2.50 .
15 Co 8i 27 Co 8j 2.38 .
15 Co 8i 28 Co 8j 3.97 .
16 Co 8i 17 Co 8i 3.81 .
16 Co 8i 18 Co 8i 3.81 .
16 Co 8i 19 Co 8i 2.28 .
16 Co 8i 20 Co 8i 3.60 .
16 Co 8i 21 Co 8j 4.93 .
16 Co 8i 22 Co 8j 2.50 .
16 Co 8i 23 Co 8j 2.38 .
16 Co 8i 24 Co 8j 3.97 .
16 Co 8i 25 Co 8j 2.50 .
16 Co 8i 26 Co 8j 4.93 .
16 Co 8i 27 Co 8j 3.97 .
16 Co 8i 28 Co 8j 2.38 .
17 Co 8i 18 Co 8i 4.26 .
17 Co 8i 19 Co 8i 5.77 .
17 Co 8i 20 Co 8i 4.76 .
17 Co 8i 21 Co 8j 2.38 .
17 Co 8i 22 Co 8j 3.97 .
17 Co 8i 23 Co 8j 2.50 .
17 Co 8i 24 Co 8j 4.93 .
17 Co 8i 25 Co 8j 3.97 .
17 Co 8i 26 Co 8j 2.38 .
17 Co 8i 27 Co 8j 4.93 .
17 Co 8i 28 Co 8j 2.50 .
18 Co 8i 19 Co 8i 4.76 .
18 Co 8i 20 Co 8i 5.77 .
18 Co 8i 21 Co 8j 3.97 .
18 Co 8i 22 Co 8j 2.38 .
18 Co 8i 23 Co 8j 4.93 .
18 Co 8i 24 Co 8j 2.50 .
18 Co 8i 25 Co 8j 2.38 .
18 Co 8i 26 Co 8j 3.97 .
18 Co 8i 27 Co 8j 2.50 .
18 Co 8i 28 Co 8j 4.93 .
19 Co 8i 20 Co 8i 4.26 .
19 Co 8i 21 Co 8j 4.93 .
19 Co 8i 22 Co 8j 2.50 .
19 Co 8i 23 Co 8j 3.97 .
19 Co 8i 24 Co 8j 2.38 .
19 Co 8i 25 Co 8j 2.50 .
19 Co 8i 26 Co 8j 4.93 .
19 Co 8i 27 Co 8j 2.38 .
19 Co 8i 28 Co 8j 3.97 .
20 Co 8i 21 Co 8j 2.50 .
20 Co 8i 22 Co 8j 4.93 .
20 Co 8i 23 Co 8j 2.38 .
20 Co 8i 24 Co 8j 3.97 .
20 Co 8i 25 Co 8j 4.93 .
20 Co 8i 26 Co 8j 2.50 .
20 Co 8i 27 Co 8j 3.97 .
20 Co 8i 28 Co 8j 2.38 .
21 Co 8j 22 Co 8j 4.41 .
21 Co 8j 23 Co 8j 4.88 .
21 Co 8j 24 Co 8j 4.88 .
21 Co 8j 25 Co 8j 4.96 .
21 Co 8j 26 Co 8j 2.27 .
21 Co 8j 27 Co 8j 4.32 .
21 Co 8j 28 Co 8j 4.32 .
22 Co 8j 23 Co 8j 4.88 .
22 Co 8j 24 Co 8j 4.88 .
22 Co 8j 25 Co 8j 2.27 .
22 Co 8j 26 Co 8j 4.96 .
22 Co 8j 27 Co 8j 4.32 .
22 Co 8j 28 Co 8j 4.32 .
23 Co 8j 24 Co 8j 4.41 .
23 Co 8j 25 Co 8j 4.32 .
23 Co 8j 26 Co 8j 4.32 .
23 Co 8j 27 Co 8j 4.96 .
23 Co 8j 28 Co 8j 2.27 .
24 Co 8j 25 Co 8j 4.32 .
24 Co 8j 26 Co 8j 4.32 .
24 Co 8j 27 Co 8j 2.27 .
24 Co 8j 28 Co 8j 4.96 .
25 Co 8j 26 Co 8j 4.41 .
25 Co 8j 27 Co 8j 4.88 .
25 Co 8j 28 Co 8j 4.88 .
26 Co 8j 27 Co 8j 4.88 .
26 Co 8j 28 Co 8j 4.88 .
27 Co 8j 28 Co 8j 4.41 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1193227
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: