Material:

Ni4B3

ID:

MMD-1619

Explore database:

Compounds with the same formula: Ni4B3 (2 entries found)
Compounds with the same elements: Ni-B (7 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

Ni4B3

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)

11.9104

b (Å)

2.9920

c (Å)

6.5708

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

234.153

Density (g/cm3)

7.580

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-281.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni4B3

2 entries found

Compounds with the same elements: Ni-B

7 entries 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 Ni 4c 0.250000 0.510591 0.648689 0.00 . .
2 Ni 4c 0.750000 0.623082 0.800217 -0.00 . .
3 Ni 4c 0.250000 0.123082 0.699783 -0.00 . .
4 Ni 4c 0.750000 0.249643 0.049004 0.00 . .
5 Ni 4c 0.250000 0.989409 0.148689 0.00 . .
6 Ni 4c 0.750000 0.666068 0.124513 -0.00 . .
7 Ni 4c 0.250000 0.750357 0.950996 0.00 . .
8 Ni 4c 0.750000 0.010591 0.851311 0.00 . .
9 Ni 4c 0.750000 0.489409 0.351311 0.00 . .
10 Ni 4c 0.250000 0.749643 0.450996 0.00 . .
11 Ni 4c 0.250000 0.166068 0.375487 -0.00 . .
12 Ni 4c 0.750000 0.833932 0.624513 -0.00 . .
13 Ni 4c 0.750000 0.876918 0.300217 -0.00 . .
14 Ni 4c 0.750000 0.250357 0.549004 0.00 . .
15 Ni 4c 0.250000 0.333932 0.875487 -0.00 . .
16 Ni 4c 0.250000 0.376918 0.199783 -0.00 . .
17 B 4c 0.750000 0.321646 0.741253 0.00 . .
18 B 4c 0.250000 0.062655 0.975026 0.00 . .
19 B 4c 0.750000 0.522385 0.961712 0.00 . .
20 B 4c 0.750000 0.937345 0.024974 0.00 . .
21 B 4c 0.750000 0.562655 0.524974 0.00 . .
22 B 4c 0.250000 0.477615 0.038288 0.00 . .
23 B 4c 0.250000 0.678354 0.258747 0.00 . .
24 B 4c 0.250000 0.022385 0.538288 0.00 . .
25 B 4c 0.750000 0.977615 0.461712 0.00 . .
26 B 4c 0.750000 0.178354 0.241253 0.00 . .
27 B 4c 0.250000 0.821646 0.758747 0.00 . .
28 B 4c 0.250000 0.437345 0.475026 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 Ni 4c 2 Ni 4c 6.05 .
1 Ni 4c 3 Ni 4c 1.21 .
1 Ni 4c 4 Ni 4c 6.56 .
1 Ni 4c 5 Ni 4c 3.58 .
1 Ni 4c 6 Ni 4c 6.74 .
1 Ni 4c 7 Ni 4c 2.11 .
1 Ni 4c 8 Ni 4c 6.28 .
1 Ni 4c 9 Ni 4c 6.27 .
1 Ni 4c 10 Ni 4c 1.48 .
1 Ni 4c 11 Ni 4c 2.07 .
1 Ni 4c 12 Ni 4c 6.04 .
1 Ni 4c 13 Ni 4c 6.47 .
1 Ni 4c 14 Ni 4c 6.04 .
1 Ni 4c 15 Ni 4c 1.58 .
1 Ni 4c 16 Ni 4c 2.98 .
1 Ni 4c 17 B 4c 6.01 .
1 Ni 4c 18 B 4c 2.53 .
1 Ni 4c 19 B 4c 6.30 .
1 Ni 4c 20 B 4c 6.57 .
1 Ni 4c 21 B 4c 6.01 .
1 Ni 4c 22 B 4c 2.56 .
1 Ni 4c 23 B 4c 2.61 .
1 Ni 4c 24 B 4c 1.63 .
1 Ni 4c 25 B 4c 6.24 .
1 Ni 4c 26 B 4c 6.60 .
1 Ni 4c 27 B 4c 1.18 .
1 Ni 4c 28 B 4c 1.16 .
2 Ni 4c 3 Ni 4c 6.18 .
2 Ni 4c 4 Ni 4c 1.98 .
2 Ni 4c 5 Ni 4c 6.47 .
2 Ni 4c 6 Ni 4c 2.13 .
2 Ni 4c 7 Ni 4c 6.05 .
2 Ni 4c 8 Ni 4c 1.21 .
2 Ni 4c 9 Ni 4c 2.98 .
2 Ni 4c 10 Ni 4c 6.39 .
2 Ni 4c 11 Ni 4c 6.72 .
2 Ni 4c 12 Ni 4c 1.32 .
2 Ni 4c 13 Ni 4c 3.37 .
2 Ni 4c 14 Ni 4c 1.99 .
2 Ni 4c 15 Ni 4c 6.04 .
2 Ni 4c 16 Ni 4c 6.55 .
2 Ni 4c 17 B 4c 0.98 .
2 Ni 4c 18 B 4c 6.21 .
2 Ni 4c 19 B 4c 1.10 .
2 Ni 4c 20 B 4c 1.75 .
2 Ni 4c 21 B 4c 1.82 .
2 Ni 4c 22 B 4c 6.17 .
2 Ni 4c 23 B 4c 6.68 .
2 Ni 4c 24 B 4c 6.31 .
2 Ni 4c 25 B 4c 2.46 .
2 Ni 4c 26 B 4c 3.19 .
2 Ni 4c 27 B 4c 5.99 .
2 Ni 4c 28 B 4c 6.35 .
3 Ni 4c 4 Ni 4c 6.39 .
3 Ni 4c 5 Ni 4c 2.98 .
3 Ni 4c 6 Ni 4c 6.72 .
3 Ni 4c 7 Ni 4c 1.99 .
3 Ni 4c 8 Ni 4c 6.05 .
3 Ni 4c 9 Ni 4c 6.47 .
3 Ni 4c 10 Ni 4c 1.98 .
3 Ni 4c 11 Ni 4c 2.13 .
3 Ni 4c 12 Ni 4c 6.04 .
3 Ni 4c 13 Ni 4c 6.55 .
3 Ni 4c 14 Ni 4c 6.05 .
3 Ni 4c 15 Ni 4c 1.32 .
3 Ni 4c 16 Ni 4c 3.37 .
3 Ni 4c 17 B 4c 5.99 .
3 Ni 4c 18 B 4c 1.82 .
3 Ni 4c 19 B 4c 6.31 .
3 Ni 4c 20 B 4c 6.35 .
3 Ni 4c 21 B 4c 6.21 .
3 Ni 4c 22 B 4c 2.46 .
3 Ni 4c 23 B 4c 3.19 .
3 Ni 4c 24 B 4c 1.10 .
3 Ni 4c 25 B 4c 6.17 .
3 Ni 4c 26 B 4c 6.68 .
3 Ni 4c 27 B 4c 0.98 .
3 Ni 4c 28 B 4c 1.75 .
4 Ni 4c 5 Ni 4c 6.04 .
4 Ni 4c 6 Ni 4c 1.34 .
4 Ni 4c 7 Ni 4c 6.17 .
4 Ni 4c 8 Ni 4c 1.48 .
4 Ni 4c 9 Ni 4c 2.11 .
4 Ni 4c 10 Ni 4c 6.68 .
4 Ni 4c 11 Ni 4c 6.33 .
4 Ni 4c 12 Ni 4c 3.05 .
4 Ni 4c 13 Ni 4c 1.99 .
4 Ni 4c 14 Ni 4c 3.29 .
4 Ni 4c 15 Ni 4c 6.07 .
4 Ni 4c 16 Ni 4c 6.05 .
4 Ni 4c 17 B 4c 2.03 .
4 Ni 4c 18 B 4c 6.00 .
4 Ni 4c 19 B 4c 1.00 .
4 Ni 4c 20 B 4c 0.95 .
4 Ni 4c 21 B 4c 3.26 .
4 Ni 4c 22 B 4c 5.99 .
4 Ni 4c 23 B 4c 6.25 .
4 Ni 4c 24 B 4c 6.80 .
4 Ni 4c 25 B 4c 2.83 .
4 Ni 4c 26 B 4c 1.28 .
4 Ni 4c 27 B 4c 6.38 .
4 Ni 4c 28 B 4c 6.60 .
5 Ni 4c 6 Ni 4c 6.04 .
5 Ni 4c 7 Ni 4c 1.48 .
5 Ni 4c 8 Ni 4c 6.27 .
5 Ni 4c 9 Ni 4c 6.28 .
5 Ni 4c 10 Ni 4c 2.11 .
5 Ni 4c 11 Ni 4c 1.58 .
5 Ni 4c 12 Ni 4c 6.74 .
5 Ni 4c 13 Ni 4c 6.05 .
5 Ni 4c 14 Ni 4c 6.56 .
5 Ni 4c 15 Ni 4c 2.07 .
5 Ni 4c 16 Ni 4c 1.21 .
5 Ni 4c 17 B 4c 6.60 .
5 Ni 4c 18 B 4c 1.16 .
5 Ni 4c 19 B 4c 6.24 .
5 Ni 4c 20 B 4c 6.01 .
5 Ni 4c 21 B 4c 6.57 .
5 Ni 4c 22 B 4c 1.63 .
5 Ni 4c 23 B 4c 1.18 .
5 Ni 4c 24 B 4c 2.56 .
5 Ni 4c 25 B 4c 6.30 .
5 Ni 4c 26 B 4c 6.01 .
5 Ni 4c 27 B 4c 2.61 .
5 Ni 4c 28 B 4c 2.53 .
6 Ni 4c 7 Ni 4c 6.07 .
6 Ni 4c 8 Ni 4c 2.07 .
6 Ni 4c 9 Ni 4c 1.58 .
6 Ni 4c 10 Ni 4c 6.33 .
6 Ni 4c 11 Ni 4c 6.36 .
6 Ni 4c 12 Ni 4c 3.32 .
6 Ni 4c 13 Ni 4c 1.32 .
6 Ni 4c 14 Ni 4c 3.05 .
6 Ni 4c 15 Ni 4c 6.26 .
6 Ni 4c 16 Ni 4c 6.04 .
6 Ni 4c 17 B 4c 2.72 .
6 Ni 4c 18 B 4c 6.15 .
6 Ni 4c 19 B 4c 1.15 .
6 Ni 4c 20 B 4c 1.04 .
6 Ni 4c 21 B 4c 2.65 .
6 Ni 4c 22 B 4c 6.01 .
6 Ni 4c 23 B 4c 6.02 .
6 Ni 4c 24 B 4c 6.63 .
6 Ni 4c 25 B 4c 2.40 .
6 Ni 4c 26 B 4c 1.65 .
6 Ni 4c 27 B 4c 6.44 .
6 Ni 4c 28 B 4c 6.42 .
7 Ni 4c 8 Ni 4c 6.04 .
7 Ni 4c 9 Ni 4c 6.56 .
7 Ni 4c 10 Ni 4c 3.29 .
7 Ni 4c 11 Ni 4c 3.05 .
7 Ni 4c 12 Ni 4c 6.33 .
7 Ni 4c 13 Ni 4c 6.39 .
7 Ni 4c 14 Ni 4c 6.68 .
7 Ni 4c 15 Ni 4c 1.34 .
7 Ni 4c 16 Ni 4c 1.98 .
7 Ni 4c 17 B 4c 6.25 .
7 Ni 4c 18 B 4c 0.95 .
7 Ni 4c 19 B 4c 5.99 .
7 Ni 4c 20 B 4c 6.00 .
7 Ni 4c 21 B 4c 6.60 .
7 Ni 4c 22 B 4c 1.00 .
7 Ni 4c 23 B 4c 2.03 .
7 Ni 4c 24 B 4c 2.83 .
7 Ni 4c 25 B 4c 6.80 .
7 Ni 4c 26 B 4c 6.38 .
7 Ni 4c 27 B 4c 1.28 .
7 Ni 4c 28 B 4c 3.26 .
8 Ni 4c 9 Ni 4c 3.58 .
8 Ni 4c 10 Ni 4c 6.56 .
8 Ni 4c 11 Ni 4c 6.74 .
8 Ni 4c 12 Ni 4c 1.58 .
8 Ni 4c 13 Ni 4c 2.98 .
8 Ni 4c 14 Ni 4c 2.11 .
8 Ni 4c 15 Ni 4c 6.04 .
8 Ni 4c 16 Ni 4c 6.47 .
8 Ni 4c 17 B 4c 1.18 .
8 Ni 4c 18 B 4c 6.01 .
8 Ni 4c 19 B 4c 1.63 .
8 Ni 4c 20 B 4c 1.16 .
8 Ni 4c 21 B 4c 2.53 .
8 Ni 4c 22 B 4c 6.24 .
8 Ni 4c 23 B 4c 6.60 .
8 Ni 4c 24 B 4c 6.30 .
8 Ni 4c 25 B 4c 2.56 .
8 Ni 4c 26 B 4c 2.61 .
8 Ni 4c 27 B 4c 6.01 .
8 Ni 4c 28 B 4c 6.57 .
9 Ni 4c 10 Ni 4c 6.04 .
9 Ni 4c 11 Ni 4c 6.04 .
9 Ni 4c 12 Ni 4c 2.07 .
9 Ni 4c 13 Ni 4c 1.21 .
9 Ni 4c 14 Ni 4c 1.48 .
9 Ni 4c 15 Ni 4c 6.74 .
9 Ni 4c 16 Ni 4c 6.05 .
9 Ni 4c 17 B 4c 2.61 .
9 Ni 4c 18 B 4c 6.57 .
9 Ni 4c 19 B 4c 2.56 .
9 Ni 4c 20 B 4c 2.53 .
9 Ni 4c 21 B 4c 1.16 .
9 Ni 4c 22 B 4c 6.30 .
9 Ni 4c 23 B 4c 6.01 .
9 Ni 4c 24 B 4c 6.24 .
9 Ni 4c 25 B 4c 1.63 .
9 Ni 4c 26 B 4c 1.18 .
9 Ni 4c 27 B 4c 6.60 .
9 Ni 4c 28 B 4c 6.01 .
10 Ni 4c 11 Ni 4c 1.34 .
10 Ni 4c 12 Ni 4c 6.07 .
10 Ni 4c 13 Ni 4c 6.05 .
10 Ni 4c 14 Ni 4c 6.17 .
10 Ni 4c 15 Ni 4c 3.05 .
10 Ni 4c 16 Ni 4c 1.99 .
10 Ni 4c 17 B 4c 6.38 .
10 Ni 4c 18 B 4c 3.26 .
10 Ni 4c 19 B 4c 6.80 .
10 Ni 4c 20 B 4c 6.60 .
10 Ni 4c 21 B 4c 6.00 .
10 Ni 4c 22 B 4c 2.83 .
10 Ni 4c 23 B 4c 1.28 .
10 Ni 4c 24 B 4c 1.00 .
10 Ni 4c 25 B 4c 5.99 .
10 Ni 4c 26 B 4c 6.25 .
10 Ni 4c 27 B 4c 2.03 .
10 Ni 4c 28 B 4c 0.95 .
11 Ni 4c 12 Ni 4c 6.26 .
11 Ni 4c 13 Ni 4c 6.04 .
11 Ni 4c 14 Ni 4c 6.07 .
11 Ni 4c 15 Ni 4c 3.32 .
11 Ni 4c 16 Ni 4c 1.32 .
11 Ni 4c 17 B 4c 6.44 .
11 Ni 4c 18 B 4c 2.65 .
11 Ni 4c 19 B 4c 6.63 .
11 Ni 4c 20 B 4c 6.42 .
11 Ni 4c 21 B 4c 6.15 .
11 Ni 4c 22 B 4c 2.40 .
11 Ni 4c 23 B 4c 1.65 .
11 Ni 4c 24 B 4c 1.15 .
11 Ni 4c 25 B 4c 6.01 .
11 Ni 4c 26 B 4c 6.02 .
11 Ni 4c 27 B 4c 2.72 .
11 Ni 4c 28 B 4c 1.04 .
12 Ni 4c 13 Ni 4c 2.13 .
12 Ni 4c 14 Ni 4c 1.34 .
12 Ni 4c 15 Ni 4c 6.36 .
12 Ni 4c 16 Ni 4c 6.72 .
12 Ni 4c 17 B 4c 1.65 .
12 Ni 4c 18 B 4c 6.42 .
12 Ni 4c 19 B 4c 2.40 .
12 Ni 4c 20 B 4c 2.65 .
12 Ni 4c 21 B 4c 1.04 .
12 Ni 4c 22 B 4c 6.63 .
12 Ni 4c 23 B 4c 6.44 .
12 Ni 4c 24 B 4c 6.01 .
12 Ni 4c 25 B 4c 1.15 .
12 Ni 4c 26 B 4c 2.72 .
12 Ni 4c 27 B 4c 6.02 .
12 Ni 4c 28 B 4c 6.15 .
13 Ni 4c 14 Ni 4c 1.98 .
13 Ni 4c 15 Ni 4c 6.72 .
13 Ni 4c 16 Ni 4c 6.18 .
13 Ni 4c 17 B 4c 3.19 .
13 Ni 4c 18 B 4c 6.35 .
13 Ni 4c 19 B 4c 2.46 .
13 Ni 4c 20 B 4c 1.82 .
13 Ni 4c 21 B 4c 1.75 .
13 Ni 4c 22 B 4c 6.31 .
13 Ni 4c 23 B 4c 5.99 .
13 Ni 4c 24 B 4c 6.17 .
13 Ni 4c 25 B 4c 1.10 .
13 Ni 4c 26 B 4c 0.98 .
13 Ni 4c 27 B 4c 6.68 .
13 Ni 4c 28 B 4c 6.21 .
14 Ni 4c 15 Ni 4c 6.33 .
14 Ni 4c 16 Ni 4c 6.39 .
14 Ni 4c 17 B 4c 1.28 .
14 Ni 4c 18 B 4c 6.60 .
14 Ni 4c 19 B 4c 2.83 .
14 Ni 4c 20 B 4c 3.26 .
14 Ni 4c 21 B 4c 0.95 .
14 Ni 4c 22 B 4c 6.80 .
14 Ni 4c 23 B 4c 6.38 .
14 Ni 4c 24 B 4c 5.99 .
14 Ni 4c 25 B 4c 1.00 .
14 Ni 4c 26 B 4c 2.03 .
14 Ni 4c 27 B 4c 6.25 .
14 Ni 4c 28 B 4c 6.00 .
15 Ni 4c 16 Ni 4c 2.13 .
15 Ni 4c 17 B 4c 6.02 .
15 Ni 4c 18 B 4c 1.04 .
15 Ni 4c 19 B 4c 6.01 .
15 Ni 4c 20 B 4c 6.15 .
15 Ni 4c 21 B 4c 6.42 .
15 Ni 4c 22 B 4c 1.15 .
15 Ni 4c 23 B 4c 2.72 .
15 Ni 4c 24 B 4c 2.40 .
15 Ni 4c 25 B 4c 6.63 .
15 Ni 4c 26 B 4c 6.44 .
15 Ni 4c 27 B 4c 1.65 .
15 Ni 4c 28 B 4c 2.65 .
16 Ni 4c 17 B 4c 6.68 .
16 Ni 4c 18 B 4c 1.75 .
16 Ni 4c 19 B 4c 6.17 .
16 Ni 4c 20 B 4c 6.21 .
16 Ni 4c 21 B 4c 6.35 .
16 Ni 4c 22 B 4c 1.10 .
16 Ni 4c 23 B 4c 0.98 .
16 Ni 4c 24 B 4c 2.46 .
16 Ni 4c 25 B 4c 6.31 .
16 Ni 4c 26 B 4c 5.99 .
16 Ni 4c 27 B 4c 3.19 .
16 Ni 4c 28 B 4c 1.82 .
17 B 4c 18 B 4c 6.20 .
17 B 4c 19 B 4c 1.57 .
17 B 4c 20 B 4c 2.19 .
17 B 4c 21 B 4c 1.59 .
17 B 4c 22 B 4c 6.28 .
17 B 4c 23 B 4c 6.83 .
17 B 4c 24 B 4c 6.17 .
17 B 4c 25 B 4c 2.11 .
17 B 4c 26 B 4c 3.31 .
17 B 4c 27 B 4c 6.14 .
17 B 4c 28 B 4c 6.22 .
18 B 4c 19 B 4c 6.11 .
18 B 4c 20 B 4c 5.98 .
18 B 4c 21 B 4c 6.82 .
18 B 4c 22 B 4c 1.31 .
18 B 4c 23 B 4c 2.19 .
18 B 4c 24 B 4c 2.87 .
18 B 4c 25 B 4c 6.76 .
18 B 4c 26 B 4c 6.22 .
18 B 4c 27 B 4c 1.59 .
18 B 4c 28 B 4c 3.47 .
19 B 4c 20 B 4c 1.31 .
19 B 4c 21 B 4c 2.87 .
19 B 4c 22 B 4c 5.98 .
19 B 4c 23 B 4c 6.28 .
19 B 4c 24 B 4c 6.74 .
19 B 4c 25 B 4c 3.56 .
19 B 4c 26 B 4c 2.11 .
19 B 4c 27 B 4c 6.17 .
19 B 4c 28 B 4c 6.76 .
20 B 4c 21 B 4c 3.47 .
20 B 4c 22 B 4c 6.11 .
20 B 4c 23 B 4c 6.20 .
20 B 4c 24 B 4c 6.76 .
20 B 4c 25 B 4c 2.87 .
20 B 4c 26 B 4c 1.59 .
20 B 4c 27 B 4c 6.22 .
20 B 4c 28 B 4c 6.82 .
21 B 4c 22 B 4c 6.76 .
21 B 4c 23 B 4c 6.22 .
21 B 4c 24 B 4c 6.11 .
21 B 4c 25 B 4c 1.31 .
21 B 4c 26 B 4c 2.19 .
21 B 4c 27 B 4c 6.20 .
21 B 4c 28 B 4c 5.98 .
22 B 4c 23 B 4c 1.57 .
22 B 4c 24 B 4c 3.56 .
22 B 4c 25 B 4c 6.74 .
22 B 4c 26 B 4c 6.17 .
22 B 4c 27 B 4c 2.11 .
22 B 4c 28 B 4c 2.87 .
23 B 4c 24 B 4c 2.11 .
23 B 4c 25 B 4c 6.17 .
23 B 4c 26 B 4c 6.14 .
23 B 4c 27 B 4c 3.31 .
23 B 4c 28 B 4c 1.59 .
24 B 4c 25 B 4c 5.98 .
24 B 4c 26 B 4c 6.28 .
24 B 4c 27 B 4c 1.57 .
24 B 4c 28 B 4c 1.31 .
25 B 4c 26 B 4c 1.57 .
25 B 4c 27 B 4c 6.28 .
25 B 4c 28 B 4c 6.11 .
26 B 4c 27 B 4c 6.83 .
26 B 4c 28 B 4c 6.20 .
27 B 4c 28 B 4c 2.19 .
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-640067
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