Material:

NiP

ID:

MMD-1582

Explore database:

Compounds with the same formula: NiP (4 entries found)
Compounds with the same elements: Ni-P (13 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

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

NiP

The number of formula units per unit cell

8

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.8765

b (Å)

6.9163

c (Å)

6.0261

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

203.244

Density (g/cm3)

5.861

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-437.1 meV/atom

Formation energy above hull

16.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiP

4 entries found

Compounds with the same elements: Ni-P

13 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 8c 0.984855 0.807367 0.399789 0.00 . .
2 Ni 8c 0.484855 0.192633 0.100211 0.00 . .
3 Ni 8c 0.515145 0.307367 0.600211 0.00 . .
4 Ni 8c 0.015145 0.692633 0.899789 0.00 . .
5 Ni 8c 0.015145 0.192633 0.600211 0.00 . .
6 Ni 8c 0.515145 0.807367 0.899789 0.00 . .
7 Ni 8c 0.484855 0.692633 0.399789 0.00 . .
8 Ni 8c 0.984855 0.307367 0.100211 0.00 . .
9 P 8c 0.826560 0.943317 0.114572 -0.00 . .
10 P 8c 0.326560 0.056683 0.385428 -0.00 . .
11 P 8c 0.673440 0.443317 0.885428 -0.00 . .
12 P 8c 0.173440 0.556683 0.614572 -0.00 . .
13 P 8c 0.173440 0.056683 0.885428 -0.00 . .
14 P 8c 0.673440 0.943317 0.614572 -0.00 . .
15 P 8c 0.326560 0.556683 0.114572 -0.00 . .
16 P 8c 0.826560 0.443317 0.385428 -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 8c 2 Ni 8c 4.04 .
1 Ni 8c 3 Ni 8c 4.32 .
1 Ni 8c 4 Ni 8c 3.12 .
1 Ni 8c 5 Ni 8c 2.93 .
1 Ni 8c 6 Ni 8c 3.78 .
1 Ni 8c 7 Ni 8c 2.56 .
1 Ni 8c 8 Ni 8c 3.90 .
1 Ni 8c 9 P 8c 2.11 .
1 Ni 8c 10 P 8c 2.40 .
1 Ni 8c 11 P 8c 4.15 .
1 Ni 8c 12 P 8c 2.35 .
1 Ni 8c 13 P 8c 3.52 .
1 Ni 8c 14 P 8c 2.21 .
1 Ni 8c 15 P 8c 2.96 .
1 Ni 8c 16 P 8c 2.63 .
2 Ni 8c 3 Ni 8c 3.12 .
2 Ni 8c 4 Ni 8c 4.32 .
2 Ni 8c 5 Ni 8c 3.78 .
2 Ni 8c 6 Ni 8c 2.93 .
2 Ni 8c 7 Ni 8c 3.90 .
2 Ni 8c 8 Ni 8c 2.56 .
2 Ni 8c 9 P 8c 2.40 .
2 Ni 8c 10 P 8c 2.11 .
2 Ni 8c 11 P 8c 2.35 .
2 Ni 8c 12 P 8c 4.15 .
2 Ni 8c 13 P 8c 2.21 .
2 Ni 8c 14 P 8c 3.52 .
2 Ni 8c 15 P 8c 2.63 .
2 Ni 8c 16 P 8c 2.96 .
3 Ni 8c 4 Ni 8c 4.04 .
3 Ni 8c 5 Ni 8c 2.56 .
3 Ni 8c 6 Ni 8c 3.90 .
3 Ni 8c 7 Ni 8c 2.93 .
3 Ni 8c 8 Ni 8c 3.78 .
3 Ni 8c 9 P 8c 4.15 .
3 Ni 8c 10 P 8c 2.35 .
3 Ni 8c 11 P 8c 2.11 .
3 Ni 8c 12 P 8c 2.40 .
3 Ni 8c 13 P 8c 2.96 .
3 Ni 8c 14 P 8c 2.63 .
3 Ni 8c 15 P 8c 3.52 .
3 Ni 8c 16 P 8c 2.21 .
4 Ni 8c 5 Ni 8c 3.90 .
4 Ni 8c 6 Ni 8c 2.56 .
4 Ni 8c 7 Ni 8c 3.78 .
4 Ni 8c 8 Ni 8c 2.93 .
4 Ni 8c 9 P 8c 2.35 .
4 Ni 8c 10 P 8c 4.15 .
4 Ni 8c 11 P 8c 2.40 .
4 Ni 8c 12 P 8c 2.11 .
4 Ni 8c 13 P 8c 2.63 .
4 Ni 8c 14 P 8c 2.96 .
4 Ni 8c 15 P 8c 2.21 .
4 Ni 8c 16 P 8c 3.52 .
5 Ni 8c 6 Ni 8c 4.04 .
5 Ni 8c 7 Ni 8c 4.32 .
5 Ni 8c 8 Ni 8c 3.12 .
5 Ni 8c 9 P 8c 3.52 .
5 Ni 8c 10 P 8c 2.21 .
5 Ni 8c 11 P 8c 2.96 .
5 Ni 8c 12 P 8c 2.63 .
5 Ni 8c 13 P 8c 2.11 .
5 Ni 8c 14 P 8c 2.40 .
5 Ni 8c 15 P 8c 4.15 .
5 Ni 8c 16 P 8c 2.35 .
6 Ni 8c 7 Ni 8c 3.12 .
6 Ni 8c 8 Ni 8c 4.32 .
6 Ni 8c 9 P 8c 2.21 .
6 Ni 8c 10 P 8c 3.52 .
6 Ni 8c 11 P 8c 2.63 .
6 Ni 8c 12 P 8c 2.96 .
6 Ni 8c 13 P 8c 2.40 .
6 Ni 8c 14 P 8c 2.11 .
6 Ni 8c 15 P 8c 2.35 .
6 Ni 8c 16 P 8c 4.15 .
7 Ni 8c 8 Ni 8c 4.04 .
7 Ni 8c 9 P 8c 2.96 .
7 Ni 8c 10 P 8c 2.63 .
7 Ni 8c 11 P 8c 3.52 .
7 Ni 8c 12 P 8c 2.21 .
7 Ni 8c 13 P 8c 4.15 .
7 Ni 8c 14 P 8c 2.35 .
7 Ni 8c 15 P 8c 2.11 .
7 Ni 8c 16 P 8c 2.40 .
8 Ni 8c 9 P 8c 2.63 .
8 Ni 8c 10 P 8c 2.96 .
8 Ni 8c 11 P 8c 2.21 .
8 Ni 8c 12 P 8c 3.52 .
8 Ni 8c 13 P 8c 2.35 .
8 Ni 8c 14 P 8c 4.15 .
8 Ni 8c 15 P 8c 2.40 .
8 Ni 8c 16 P 8c 2.11 .
9 P 8c 10 P 8c 3.04 .
9 P 8c 11 P 8c 3.80 .
9 P 8c 12 P 8c 4.37 .
9 P 8c 13 P 8c 2.32 .
9 P 8c 14 P 8c 3.10 .
9 P 8c 15 P 8c 3.62 .
9 P 8c 16 P 8c 3.82 .
10 P 8c 11 P 8c 4.37 .
10 P 8c 12 P 8c 3.80 .
10 P 8c 13 P 8c 3.10 .
10 P 8c 14 P 8c 2.32 .
10 P 8c 15 P 8c 3.82 .
10 P 8c 16 P 8c 3.62 .
11 P 8c 12 P 8c 3.04 .
11 P 8c 13 P 8c 3.62 .
11 P 8c 14 P 8c 3.82 .
11 P 8c 15 P 8c 2.32 .
11 P 8c 16 P 8c 3.10 .
12 P 8c 13 P 8c 3.82 .
12 P 8c 14 P 8c 3.62 .
12 P 8c 15 P 8c 3.10 .
12 P 8c 16 P 8c 2.32 .
13 P 8c 14 P 8c 3.04 .
13 P 8c 15 P 8c 3.80 .
13 P 8c 16 P 8c 4.37 .
14 P 8c 15 P 8c 4.37 .
14 P 8c 16 P 8c 3.80 .
15 P 8c 16 P 8c 3.04 .
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-27844
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