Material:

Ni3B

ID:

MMD-1560

Explore database:

Compounds with the same formula: Ni3B (1 entry 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

Ni3B

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.1772

b (Å)

6.6205

c (Å)

4.3844

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.278

Density (g/cm3)

8.260

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-259.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni3B

1 entry 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 8d 0.655842 0.819982 0.937184 0.00 . .
2 Ni 8d 0.155842 0.680018 0.062816 0.00 . .
3 Ni 8d 0.844158 0.319982 0.562816 0.00 . .
4 Ni 8d 0.344158 0.180018 0.437184 0.00 . .
5 Ni 8d 0.866729 0.027955 0.250000 -0.00 . .
6 Ni 8d 0.366729 0.472045 0.750000 -0.00 . .
7 Ni 8d 0.633271 0.527955 0.250000 -0.00 . .
8 Ni 8d 0.133271 0.972045 0.750000 -0.00 . .
9 Ni 4c 0.655842 0.819982 0.562816 0.00 . .
10 Ni 4c 0.155842 0.680018 0.437184 0.00 . .
11 Ni 4c 0.844158 0.319982 0.937184 0.00 . .
12 Ni 4c 0.344158 0.180018 0.062816 0.00 . .
13 B 4c 0.560706 0.118324 0.750000 0.00 . .
14 B 4c 0.060706 0.381676 0.250000 0.00 . .
15 B 4c 0.939294 0.618324 0.750000 0.00 . .
16 B 4c 0.439294 0.881676 0.250000 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 8d 2 Ni 8d 2.80 .
1 Ni 8d 3 Ni 8d 3.82 .
1 Ni 8d 4 Ni 8d 3.62 .
1 Ni 8d 5 Ni 8d 2.23 .
1 Ni 8d 6 Ni 8d 2.87 .
1 Ni 8d 7 Ni 8d 2.37 .
1 Ni 8d 8 Ni 8d 2.79 .
1 Ni 8d 9 Ni 4c 1.64 .
1 Ni 8d 10 Ni 4c 3.52 .
1 Ni 8d 11 Ni 4c 3.45 .
1 Ni 8d 12 Ni 4c 2.93 .
1 Ni 8d 13 B 4c 2.19 .
1 Ni 8d 14 B 4c 3.83 .
1 Ni 8d 15 B 4c 2.15 .
1 Ni 8d 16 B 4c 1.82 .
2 Ni 8d 3 Ni 8d 3.62 .
2 Ni 8d 4 Ni 8d 3.82 .
2 Ni 8d 5 Ni 8d 2.87 .
2 Ni 8d 6 Ni 8d 2.23 .
2 Ni 8d 7 Ni 8d 2.79 .
2 Ni 8d 8 Ni 8d 2.37 .
2 Ni 8d 9 Ni 4c 3.52 .
2 Ni 8d 10 Ni 4c 1.64 .
2 Ni 8d 11 Ni 4c 2.93 .
2 Ni 8d 12 Ni 4c 3.45 .
2 Ni 8d 13 B 4c 3.83 .
2 Ni 8d 14 B 4c 2.19 .
2 Ni 8d 15 B 4c 1.82 .
2 Ni 8d 16 B 4c 2.15 .
3 Ni 8d 4 Ni 8d 2.80 .
3 Ni 8d 5 Ni 8d 2.37 .
3 Ni 8d 6 Ni 8d 2.79 .
3 Ni 8d 7 Ni 8d 2.23 .
3 Ni 8d 8 Ni 8d 2.87 .
3 Ni 8d 9 Ni 4c 3.45 .
3 Ni 8d 10 Ni 4c 2.93 .
3 Ni 8d 11 Ni 4c 1.64 .
3 Ni 8d 12 Ni 4c 3.52 .
3 Ni 8d 13 B 4c 2.15 .
3 Ni 8d 14 B 4c 1.82 .
3 Ni 8d 15 B 4c 2.19 .
3 Ni 8d 16 B 4c 3.83 .
4 Ni 8d 5 Ni 8d 2.79 .
4 Ni 8d 6 Ni 8d 2.37 .
4 Ni 8d 7 Ni 8d 2.87 .
4 Ni 8d 8 Ni 8d 2.23 .
4 Ni 8d 9 Ni 4c 2.93 .
4 Ni 8d 10 Ni 4c 3.45 .
4 Ni 8d 11 Ni 4c 3.52 .
4 Ni 8d 12 Ni 4c 1.64 .
4 Ni 8d 13 B 4c 1.82 .
4 Ni 8d 14 B 4c 2.15 .
4 Ni 8d 15 B 4c 3.83 .
4 Ni 8d 16 B 4c 2.19 .
5 Ni 8d 6 Ni 8d 4.49 .
5 Ni 8d 7 Ni 8d 3.52 .
5 Ni 8d 8 Ni 8d 2.62 .
5 Ni 8d 9 Ni 4c 2.23 .
5 Ni 8d 10 Ni 4c 2.87 .
5 Ni 8d 11 Ni 4c 2.37 .
5 Ni 8d 12 Ni 4c 2.79 .
5 Ni 8d 13 B 4c 2.77 .
5 Ni 8d 14 B 4c 2.55 .
5 Ni 8d 15 B 4c 3.51 .
5 Ni 8d 16 B 4c 2.42 .
6 Ni 8d 7 Ni 8d 2.62 .
6 Ni 8d 8 Ni 8d 3.52 .
6 Ni 8d 9 Ni 4c 2.87 .
6 Ni 8d 10 Ni 4c 2.23 .
6 Ni 8d 11 Ni 4c 2.79 .
6 Ni 8d 12 Ni 4c 2.37 .
6 Ni 8d 13 B 4c 2.55 .
6 Ni 8d 14 B 4c 2.77 .
6 Ni 8d 15 B 4c 2.42 .
6 Ni 8d 16 B 4c 3.51 .
7 Ni 8d 8 Ni 8d 4.49 .
7 Ni 8d 9 Ni 4c 2.37 .
7 Ni 8d 10 Ni 4c 2.79 .
7 Ni 8d 11 Ni 4c 2.23 .
7 Ni 8d 12 Ni 4c 2.87 .
7 Ni 8d 13 B 4c 3.51 .
7 Ni 8d 14 B 4c 2.42 .
7 Ni 8d 15 B 4c 2.77 .
7 Ni 8d 16 B 4c 2.55 .
8 Ni 8d 9 Ni 4c 2.79 .
8 Ni 8d 10 Ni 4c 2.37 .
8 Ni 8d 11 Ni 4c 2.87 .
8 Ni 8d 12 Ni 4c 2.23 .
8 Ni 8d 13 B 4c 2.42 .
8 Ni 8d 14 B 4c 3.51 .
8 Ni 8d 15 B 4c 2.55 .
8 Ni 8d 16 B 4c 2.77 .
9 Ni 4c 10 Ni 4c 2.80 .
9 Ni 4c 11 Ni 4c 3.82 .
9 Ni 4c 12 Ni 4c 3.62 .
9 Ni 4c 13 B 4c 2.19 .
9 Ni 4c 14 B 4c 3.83 .
9 Ni 4c 15 B 4c 2.15 .
9 Ni 4c 16 B 4c 1.82 .
10 Ni 4c 11 Ni 4c 3.62 .
10 Ni 4c 12 Ni 4c 3.82 .
10 Ni 4c 13 B 4c 3.83 .
10 Ni 4c 14 B 4c 2.19 .
10 Ni 4c 15 B 4c 1.82 .
10 Ni 4c 16 B 4c 2.15 .
11 Ni 4c 12 Ni 4c 2.80 .
11 Ni 4c 13 B 4c 2.15 .
11 Ni 4c 14 B 4c 1.82 .
11 Ni 4c 15 B 4c 2.19 .
11 Ni 4c 16 B 4c 3.83 .
12 Ni 4c 13 B 4c 1.82 .
12 Ni 4c 14 B 4c 2.15 .
12 Ni 4c 15 B 4c 3.83 .
12 Ni 4c 16 B 4c 2.19 .
13 B 4c 14 B 4c 3.81 .
13 B 4c 15 B 4c 3.85 .
13 B 4c 16 B 4c 2.77 .
14 B 4c 15 B 4c 2.77 .
14 B 4c 16 B 4c 3.85 .
15 B 4c 16 B 4c 3.81 .
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-2058
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