Material:

NiP2

ID:

MMD-1597

Explore database:

Compounds with the same formula: NiP2 (2 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

monoclinic

Space group number

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

Structure data:

Normalized formula

NiP2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.4722

b (Å)

5.6063

c (Å)

5.6236

α (deg.)

90.000

β (deg.)

119.482

γ (deg.)

90.000

Volume (Å3)

177.628

Density (g/cm3)

4.511

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-363.8 meV/atom

Formation energy above hull

24.1 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiP2

2 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 4d 0.750000 0.750000 0.500000 0.00 . .
2 Ni 4d 0.750000 0.250000 -0.000000 0.00 . .
3 Ni 4d 0.250000 0.250000 0.500000 0.00 . .
4 Ni 4d 0.250000 0.750000 -0.000000 0.00 . .
5 P 8f 0.803648 0.385258 0.666353 -0.00 . .
6 P 8f 0.696352 0.885258 0.833647 -0.00 . .
7 P 8f 0.803648 0.614742 0.166353 -0.00 . .
8 P 8f 0.696352 0.114742 0.333647 -0.00 . .
9 P 8f 0.303648 0.885258 0.666353 -0.00 . .
10 P 8f 0.196352 0.385258 0.833647 -0.00 . .
11 P 8f 0.303648 0.114742 0.166353 -0.00 . .
12 P 8f 0.196352 0.614742 0.333647 -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 4d 2 Ni 4d 3.97 .
1 Ni 4d 3 Ni 4d 4.28 .
1 Ni 4d 4 Ni 4d 3.07 .
1 Ni 4d 5 P 8f 2.20 .
1 Ni 4d 6 P 8f 2.20 .
1 Ni 4d 7 P 8f 2.20 .
1 Ni 4d 8 P 8f 2.20 .
1 Ni 4d 9 P 8f 3.32 .
1 Ni 4d 10 P 8f 3.27 .
1 Ni 4d 11 P 8f 3.27 .
1 Ni 4d 12 P 8f 3.32 .
2 Ni 4d 3 Ni 4d 3.07 .
2 Ni 4d 4 Ni 4d 4.28 .
2 Ni 4d 5 P 8f 2.20 .
2 Ni 4d 6 P 8f 2.20 .
2 Ni 4d 7 P 8f 2.20 .
2 Ni 4d 8 P 8f 2.20 .
2 Ni 4d 9 P 8f 3.27 .
2 Ni 4d 10 P 8f 3.32 .
2 Ni 4d 11 P 8f 3.32 .
2 Ni 4d 12 P 8f 3.27 .
3 Ni 4d 4 Ni 4d 3.97 .
3 Ni 4d 5 P 8f 3.32 .
3 Ni 4d 6 P 8f 3.27 .
3 Ni 4d 7 P 8f 3.27 .
3 Ni 4d 8 P 8f 3.32 .
3 Ni 4d 9 P 8f 2.20 .
3 Ni 4d 10 P 8f 2.20 .
3 Ni 4d 11 P 8f 2.20 .
3 Ni 4d 12 P 8f 2.20 .
4 Ni 4d 5 P 8f 3.27 .
4 Ni 4d 6 P 8f 3.32 .
4 Ni 4d 7 P 8f 3.32 .
4 Ni 4d 8 P 8f 3.27 .
4 Ni 4d 9 P 8f 2.20 .
4 Ni 4d 10 P 8f 2.20 .
4 Ni 4d 11 P 8f 2.20 .
4 Ni 4d 12 P 8f 2.20 .
5 P 8f 6 P 8f 3.14 .
5 P 8f 7 P 8f 3.09 .
5 P 8f 8 P 8f 2.24 .
5 P 8f 9 P 8f 4.28 .
5 P 8f 10 P 8f 2.23 .
5 P 8f 11 P 8f 3.42 .
5 P 8f 12 P 8f 3.58 .
6 P 8f 7 P 8f 2.24 .
6 P 8f 8 P 8f 3.09 .
6 P 8f 9 P 8f 2.23 .
6 P 8f 10 P 8f 4.28 .
6 P 8f 11 P 8f 3.58 .
6 P 8f 12 P 8f 3.42 .
7 P 8f 8 P 8f 3.14 .
7 P 8f 9 P 8f 3.42 .
7 P 8f 10 P 8f 3.58 .
7 P 8f 11 P 8f 4.28 .
7 P 8f 12 P 8f 2.23 .
8 P 8f 9 P 8f 3.58 .
8 P 8f 10 P 8f 3.42 .
8 P 8f 11 P 8f 2.23 .
8 P 8f 12 P 8f 4.28 .
9 P 8f 10 P 8f 3.14 .
9 P 8f 11 P 8f 3.09 .
9 P 8f 12 P 8f 2.24 .
10 P 8f 11 P 8f 2.24 .
10 P 8f 12 P 8f 3.09 .
11 P 8f 12 P 8f 3.14 .
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-486
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