Material:

NbNi3P2

ID:

MMD-3276

Explore database:

Compounds with the same formula: NbNi3P2 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

NbNi3P2

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

18

Structure search

MP

Lattice parameters:

a (Å)

5.9193

b (Å)

3.5895

c (Å)

10.4172

α (deg.)

90.000

β (deg.)

90.471

γ (deg.)

90.000

Volume (Å3)

221.332

Density (g/cm3)

7.448

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-651.1 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: NbNi3P2

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 1b 0.295823 0.500000 0.295227 -0.00 . .
2 Nb 1b 0.293727 0.500000 0.706997 -0.00 . .
3 Nb 1b 0.794696 0.500000 0.201848 -0.00 . .
4 Ni 1a 0.743747 0.000000 0.995467 -0.00 . .
5 Ni 1a 0.244637 0.000000 0.501437 -0.00 . .
6 Ni 1a 0.634483 0.000000 0.630444 -0.00 . .
7 Ni 1a 0.126081 0.000000 0.117241 -0.00 . .
8 Ni 1a 0.120092 0.000000 0.874263 -0.00 . .
9 Ni 1a 0.631894 0.000000 0.382621 -0.00 . .
10 Ni 1b 0.400543 0.500000 0.996681 0.00 . .
11 Ni 1b 0.903951 0.500000 0.503709 0.00 . .
12 Ni 1b 0.800762 0.500000 0.798796 0.00 . .
13 P 1a 0.993671 0.000000 0.665707 0.00 . .
14 P 1a 0.494663 0.000000 0.157903 0.00 . .
15 P 1a 0.506645 0.000000 0.836851 0.00 . .
16 P 1a 0.996621 0.000000 0.338281 0.00 . .
17 P 1b 0.005336 0.500000 0.993220 0.00 . .
18 P 1b 0.512828 0.500000 0.503307 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 1b 2 Nb 1b 4.29 .
1 Nb 1b 3 Nb 1b 3.11 .
1 Nb 1b 4 Ni 1a 4.49 .
1 Nb 1b 5 Ni 1a 2.82 .
1 Nb 1b 6 Ni 1a 4.40 .
1 Nb 1b 7 Ni 1a 2.76 .
1 Nb 1b 8 Ni 1a 4.84 .
1 Nb 1b 9 Ni 1a 2.82 .
1 Nb 1b 10 Ni 1b 3.18 .
1 Nb 1b 11 Ni 1b 3.19 .
1 Nb 1b 12 Ni 1b 5.92 .
1 Nb 1b 13 P 1a 4.63 .
1 Nb 1b 14 P 1a 2.58 .
1 Nb 1b 15 P 1a 5.26 .
1 Nb 1b 16 P 1a 2.56 .
1 Nb 1b 17 P 1b 3.57 .
1 Nb 1b 18 P 1b 2.51 .
2 Nb 1b 3 Nb 1b 5.93 .
2 Nb 1b 4 Ni 1a 4.38 .
2 Nb 1b 5 Ni 1a 2.81 .
2 Nb 1b 6 Ni 1a 2.82 .
2 Nb 1b 7 Ni 1a 4.75 .
2 Nb 1b 8 Ni 1a 2.71 .
2 Nb 1b 9 Ni 1a 4.33 .
2 Nb 1b 10 Ni 1b 3.08 .
2 Nb 1b 11 Ni 1b 3.12 .
2 Nb 1b 12 Ni 1b 3.08 .
2 Nb 1b 13 P 1a 2.56 .
2 Nb 1b 14 P 1a 5.16 .
2 Nb 1b 15 P 1a 2.57 .
2 Nb 1b 16 P 1a 4.58 .
2 Nb 1b 17 P 1b 3.45 .
2 Nb 1b 18 P 1b 2.50 .
3 Nb 1b 4 Ni 1a 2.81 .
3 Nb 1b 5 Ni 1a 4.46 .
3 Nb 1b 6 Ni 1a 4.91 .
3 Nb 1b 7 Ni 1a 2.81 .
3 Nb 1b 8 Ni 1a 4.32 .
3 Nb 1b 9 Ni 1a 2.78 .
3 Nb 1b 10 Ni 1b 3.15 .
3 Nb 1b 11 Ni 1b 3.21 .
3 Nb 1b 12 Ni 1b 4.20 .
3 Nb 1b 13 P 1a 5.28 .
3 Nb 1b 14 P 1a 2.56 .
3 Nb 1b 15 P 1a 4.53 .
3 Nb 1b 16 P 1a 2.58 .
3 Nb 1b 17 P 1b 2.51 .
3 Nb 1b 18 P 1b 3.57 .
4 Ni 1a 5 Ni 1a 5.91 .
4 Ni 1a 6 Ni 1a 3.85 .
4 Ni 1a 7 Ni 1a 2.59 .
4 Ni 1a 8 Ni 1a 2.57 .
4 Ni 1a 9 Ni 1a 4.09 .
4 Ni 1a 10 Ni 1b 2.71 .
4 Ni 1a 11 Ni 1b 5.52 .
4 Ni 1a 12 Ni 1b 2.75 .
4 Ni 1a 13 P 1a 3.75 .
4 Ni 1a 14 P 1a 2.25 .
4 Ni 1a 15 P 1a 2.16 .
4 Ni 1a 16 P 1a 3.86 .
4 Ni 1a 17 P 1b 2.37 .
4 Ni 1a 18 P 1b 5.59 .
5 Ni 1a 6 Ni 1a 2.66 .
5 Ni 1a 7 Ni 1a 4.06 .
5 Ni 1a 8 Ni 1a 3.96 .
5 Ni 1a 9 Ni 1a 2.61 .
5 Ni 1a 10 Ni 1b 5.53 .
5 Ni 1a 11 Ni 1b 2.70 .
5 Ni 1a 12 Ni 1b 4.46 .
5 Ni 1a 13 P 1a 2.28 .
5 Ni 1a 14 P 1a 3.88 .
5 Ni 1a 15 P 1a 3.81 .
5 Ni 1a 16 P 1a 2.24 .
5 Ni 1a 17 P 1b 5.62 .
5 Ni 1a 18 P 1b 2.40 .
6 Ni 1a 7 Ni 1a 5.83 .
6 Ni 1a 8 Ni 1a 3.82 .
6 Ni 1a 9 Ni 1a 2.58 .
6 Ni 1a 10 Ni 1b 4.45 .
6 Ni 1a 11 Ni 1b 2.75 .
6 Ni 1a 12 Ni 1b 2.69 .
6 Ni 1a 13 P 1a 2.15 .
6 Ni 1a 14 P 1a 4.98 .
6 Ni 1a 15 P 1a 2.29 .
6 Ni 1a 16 P 1a 3.74 .
6 Ni 1a 17 P 1b 4.71 .
6 Ni 1a 18 P 1b 2.34 .
7 Ni 1a 8 Ni 1a 2.53 .
7 Ni 1a 9 Ni 1a 4.04 .
7 Ni 1a 10 Ni 1b 2.73 .
7 Ni 1a 11 Ni 1b 4.61 .
7 Ni 1a 12 Ni 1b 4.22 .
7 Ni 1a 13 P 1a 4.76 .
7 Ni 1a 14 P 1a 2.22 .
7 Ni 1a 15 P 1a 3.70 .
7 Ni 1a 16 P 1a 2.43 .
7 Ni 1a 17 P 1b 2.32 .
7 Ni 1a 18 P 1b 4.95 .
8 Ni 1a 9 Ni 1a 5.86 .
8 Ni 1a 10 Ni 1b 2.75 .
8 Ni 1a 11 Ni 1b 4.44 .
8 Ni 1a 12 Ni 1b 2.72 .
8 Ni 1a 13 P 1a 2.29 .
8 Ni 1a 14 P 1a 3.68 .
8 Ni 1a 15 P 1a 2.32 .
8 Ni 1a 16 P 1a 4.89 .
8 Ni 1a 17 P 1b 2.29 .
8 Ni 1a 18 P 1b 4.87 .
9 Ni 1a 10 Ni 1b 4.60 .
9 Ni 1a 11 Ni 1b 2.72 .
9 Ni 1a 12 Ni 1b 4.79 .
9 Ni 1a 13 P 1a 3.63 .
9 Ni 1a 14 P 1a 2.47 .
9 Ni 1a 15 P 1a 4.80 .
9 Ni 1a 16 P 1a 2.21 .
9 Ni 1a 17 P 1b 4.97 .
9 Ni 1a 18 P 1b 2.31 .
10 Ni 1b 11 Ni 1b 5.90 .
10 Ni 1b 12 Ni 1b 3.15 .
10 Ni 1b 13 P 1a 4.56 .
10 Ni 1b 14 P 1a 2.52 .
10 Ni 1b 15 P 1a 2.53 .
10 Ni 1b 16 P 1a 4.66 .
10 Ni 1b 17 P 1b 2.34 .
10 Ni 1b 18 P 1b 5.19 .
11 Ni 1b 12 Ni 1b 3.14 .
11 Ni 1b 13 P 1a 2.52 .
11 Ni 1b 14 P 1a 4.68 .
11 Ni 1b 15 P 1a 4.57 .
11 Ni 1b 16 P 1a 2.55 .
11 Ni 1b 17 P 1b 5.13 .
11 Ni 1b 18 P 1b 2.32 .
12 Ni 1b 13 P 1a 2.54 .
12 Ni 1b 14 P 1a 4.54 .
12 Ni 1b 15 P 1a 2.53 .
12 Ni 1b 16 P 1a 5.26 .
12 Ni 1b 17 P 1b 2.35 .
12 Ni 1b 18 P 1b 3.51 .
13 P 1a 14 P 1a 5.90 .
13 P 1a 15 P 1a 3.40 .
13 P 1a 16 P 1a 3.41 .
13 P 1a 17 P 1b 3.86 .
13 P 1a 18 P 1b 3.76 .
14 P 1a 15 P 1a 3.35 .
14 P 1a 16 P 1a 3.50 .
14 P 1a 17 P 1b 3.80 .
14 P 1a 18 P 1b 4.02 .
15 P 1a 16 P 1a 5.95 .
15 P 1a 17 P 1b 3.81 .
15 P 1a 18 P 1b 3.91 .
16 P 1a 17 P 1b 4.02 .
16 P 1a 18 P 1b 3.80 .
17 P 1b 18 P 1b 5.86 .
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-1220579
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