Material:

NbNiP2

ID:

MMD-3376

Explore database:

Compounds with the same formula: NbNiP2 (1 entry found)
Compounds with the same elements: Nb-Ni-P (5 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

NbNiP2

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.4132

b (Å)

3.3578

c (Å)

12.2070

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

221.881

Density (g/cm3)

6.393

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-752.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: NbNiP2

1 entry found

Compounds with the same elements: Nb-Ni-P

5 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-P system

No entries found

Binary compounds in Ni-P system

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 Nb 4c 0.750000 0.484106 0.329692 -0.00 . .
2 Nb 4c 0.250000 0.515894 0.670308 -0.00 . .
3 Nb 4c 0.750000 0.984106 0.170308 -0.00 . .
4 Nb 4c 0.250000 0.015894 0.829692 -0.00 . .
5 Ni 4c 0.250000 0.019185 0.585042 0.00 . .
6 Ni 4c 0.250000 0.519185 0.914958 0.00 . .
7 Ni 4c 0.750000 0.980815 0.414958 0.00 . .
8 Ni 4c 0.750000 0.480815 0.085042 0.00 . .
9 P 4c 0.250000 0.191788 0.036069 0.00 . .
10 P 4c 0.750000 0.808212 0.963931 0.00 . .
11 P 4c 0.250000 0.691788 0.463931 0.00 . .
12 P 4c 0.750000 0.308212 0.536069 0.00 . .
13 P 4c 0.250000 0.136154 0.309817 0.00 . .
14 P 4c 0.750000 0.363846 0.809817 0.00 . .
15 P 4c 0.250000 0.636154 0.190183 0.00 . .
16 P 4c 0.750000 0.863846 0.690183 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 Nb 4c 2 Nb 4c 4.96 .
1 Nb 4c 3 Nb 4c 2.57 .
1 Nb 4c 4 Nb 4c 6.86 .
1 Nb 4c 5 Ni 4c 4.41 .
1 Nb 4c 6 Ni 4c 5.74 .
1 Nb 4c 7 Ni 4c 1.97 .
1 Nb 4c 8 Ni 4c 2.99 .
1 Nb 4c 9 P 4c 4.60 .
1 Nb 4c 10 P 4c 4.60 .
1 Nb 4c 11 P 4c 3.24 .
1 Nb 4c 12 P 4c 2.59 .
1 Nb 4c 13 P 4c 2.96 .
1 Nb 4c 14 P 4c 5.87 .
1 Nb 4c 15 P 4c 3.24 .
1 Nb 4c 16 P 4c 4.58 .
2 Nb 4c 3 Nb 4c 6.86 .
2 Nb 4c 4 Nb 4c 2.57 .
2 Nb 4c 5 Ni 4c 1.97 .
2 Nb 4c 6 Ni 4c 2.99 .
2 Nb 4c 7 Ni 4c 4.41 .
2 Nb 4c 8 Ni 4c 5.74 .
2 Nb 4c 9 P 4c 4.60 .
2 Nb 4c 10 P 4c 4.60 .
2 Nb 4c 11 P 4c 2.59 .
2 Nb 4c 12 P 4c 3.24 .
2 Nb 4c 13 P 4c 4.58 .
2 Nb 4c 14 P 4c 3.24 .
2 Nb 4c 15 P 4c 5.87 .
2 Nb 4c 16 P 4c 2.96 .
3 Nb 4c 4 Nb 4c 4.96 .
3 Nb 4c 5 Ni 4c 5.74 .
3 Nb 4c 6 Ni 4c 4.41 .
3 Nb 4c 7 Ni 4c 2.99 .
3 Nb 4c 8 Ni 4c 1.97 .
3 Nb 4c 9 P 4c 3.24 .
3 Nb 4c 10 P 4c 2.59 .
3 Nb 4c 11 P 4c 4.60 .
3 Nb 4c 12 P 4c 4.60 .
3 Nb 4c 13 P 4c 3.24 .
3 Nb 4c 14 P 4c 4.58 .
3 Nb 4c 15 P 4c 2.96 .
3 Nb 4c 16 P 4c 5.87 .
4 Nb 4c 5 Ni 4c 2.99 .
4 Nb 4c 6 Ni 4c 1.97 .
4 Nb 4c 7 Ni 4c 5.74 .
4 Nb 4c 8 Ni 4c 4.41 .
4 Nb 4c 9 P 4c 2.59 .
4 Nb 4c 10 P 4c 3.24 .
4 Nb 4c 11 P 4c 4.60 .
4 Nb 4c 12 P 4c 4.60 .
4 Nb 4c 13 P 4c 5.87 .
4 Nb 4c 14 P 4c 2.96 .
4 Nb 4c 15 P 4c 4.58 .
4 Nb 4c 16 P 4c 3.24 .
5 Ni 4c 6 Ni 4c 4.36 .
5 Ni 4c 7 Ni 4c 3.41 .
5 Ni 4c 8 Ni 4c 6.85 .
5 Ni 4c 9 P 4c 5.54 .
5 Ni 4c 10 P 4c 5.41 .
5 Ni 4c 11 P 4c 1.84 .
5 Ni 4c 12 P 4c 2.94 .
5 Ni 4c 13 P 4c 3.38 .
5 Ni 4c 14 P 4c 4.02 .
5 Ni 4c 15 P 4c 4.99 .
5 Ni 4c 16 P 4c 3.04 .
6 Ni 4c 7 Ni 4c 6.85 .
6 Ni 4c 8 Ni 4c 3.41 .
6 Ni 4c 9 P 4c 1.84 .
6 Ni 4c 10 P 4c 2.94 .
6 Ni 4c 11 P 4c 5.54 .
6 Ni 4c 12 P 4c 5.41 .
6 Ni 4c 13 P 4c 4.99 .
6 Ni 4c 14 P 4c 3.04 .
6 Ni 4c 15 P 4c 3.38 .
6 Ni 4c 16 P 4c 4.02 .
7 Ni 4c 8 Ni 4c 4.36 .
7 Ni 4c 9 P 4c 5.41 .
7 Ni 4c 10 P 4c 5.54 .
7 Ni 4c 11 P 4c 2.94 .
7 Ni 4c 12 P 4c 1.84 .
7 Ni 4c 13 P 4c 3.04 .
7 Ni 4c 14 P 4c 4.99 .
7 Ni 4c 15 P 4c 4.02 .
7 Ni 4c 16 P 4c 3.38 .
8 Ni 4c 9 P 4c 2.94 .
8 Ni 4c 10 P 4c 1.84 .
8 Ni 4c 11 P 4c 5.41 .
8 Ni 4c 12 P 4c 5.54 .
8 Ni 4c 13 P 4c 4.02 .
8 Ni 4c 14 P 4c 3.38 .
8 Ni 4c 15 P 4c 3.04 .
8 Ni 4c 16 P 4c 4.99 .
9 P 4c 10 P 4c 3.12 .
9 P 4c 11 P 4c 5.49 .
9 P 4c 12 P 4c 6.69 .
9 P 4c 13 P 4c 3.35 .
9 P 4c 14 P 4c 3.91 .
9 P 4c 15 P 4c 2.40 .
9 P 4c 16 P 4c 5.13 .
10 P 4c 11 P 4c 6.69 .
10 P 4c 12 P 4c 5.49 .
10 P 4c 13 P 4c 5.13 .
10 P 4c 14 P 4c 2.40 .
10 P 4c 15 P 4c 3.91 .
10 P 4c 16 P 4c 3.35 .
11 P 4c 12 P 4c 3.12 .
11 P 4c 13 P 4c 2.40 .
11 P 4c 14 P 4c 5.13 .
11 P 4c 15 P 4c 3.35 .
11 P 4c 16 P 4c 3.91 .
12 P 4c 13 P 4c 3.91 .
12 P 4c 14 P 4c 3.35 .
12 P 4c 15 P 4c 5.13 .
12 P 4c 16 P 4c 2.40 .
13 P 4c 14 P 4c 6.72 .
13 P 4c 15 P 4c 2.23 .
13 P 4c 16 P 4c 5.45 .
14 P 4c 15 P 4c 5.45 .
14 P 4c 16 P 4c 2.23 .
15 P 4c 16 P 4c 6.72 .
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-20948
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