Material:

NiP

ID:

MMD-1474

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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

NiP

The number of formula units per unit cell

12

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

10.1624

b (Å)

5.9136

c (Å)

4.9695

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

298.650

Density (g/cm3)

5.983

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-415.8 meV/atom

Formation energy above hull

38.0 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 8b 0.443882 0.853383 0.885482 0.00 . .
2 Ni 8b 0.443882 0.146617 0.885482 0.00 . .
3 Ni 8b 0.556118 0.146617 0.385482 0.00 . .
4 Ni 8b 0.556118 0.853383 0.385482 0.00 . .
5 Ni 8b 0.946251 0.000000 0.357333 0.00 . .
6 Ni 8b 0.053749 0.000000 0.857333 -0.00 . .
7 Ni 8b 0.943882 0.353383 0.885482 0.00 . .
8 Ni 8b 0.943882 0.646617 0.885482 0.00 . .
9 Ni 4a 0.056118 0.646617 0.385482 0.00 . .
10 Ni 4a 0.056118 0.353383 0.385482 0.00 . .
11 Ni 4a 0.446251 0.500000 0.357333 -0.00 . .
12 Ni 4a 0.553749 0.500000 0.857333 -0.00 . .
13 P 8b 0.186060 0.839213 0.550941 0.00 . .
14 P 8b 0.186060 0.160787 0.550941 0.00 . .
15 P 8b 0.813940 0.160787 0.050941 0.00 . .
16 P 8b 0.813940 0.839213 0.050941 0.00 . .
17 P 8b 0.688306 0.000000 0.698521 0.00 . .
18 P 8b 0.311694 0.000000 0.198521 0.00 . .
19 P 8b 0.686060 0.339213 0.550941 0.00 . .
20 P 8b 0.686060 0.660787 0.550941 0.00 . .
21 P 4a 0.313940 0.660787 0.050941 0.00 . .
22 P 4a 0.313940 0.339213 0.050941 0.00 . .
23 P 4a 0.188306 0.500000 0.698521 0.00 . .
24 P 4a 0.811694 0.500000 0.198521 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 8b 2 Ni 8b 1.73 .
1 Ni 8b 3 Ni 8b 3.24 .
1 Ni 8b 4 Ni 8b 2.73 .
1 Ni 8b 5 Ni 8b 5.64 .
1 Ni 8b 6 Ni 8b 4.06 .
1 Ni 8b 7 Ni 8b 5.88 .
1 Ni 8b 8 Ni 8b 5.23 .
1 Ni 8b 9 Ni 4a 4.82 .
1 Ni 8b 10 Ni 4a 5.52 .
1 Ni 8b 11 Ni 4a 3.14 .
1 Ni 8b 12 Ni 4a 2.37 .
1 Ni 8b 13 P 8b 3.10 .
1 Ni 8b 14 P 8b 3.60 .
1 Ni 8b 15 P 8b 4.26 .
1 Ni 8b 16 P 8b 3.85 .
1 Ni 8b 17 P 8b 2.79 .
1 Ni 8b 18 P 8b 2.23 .
1 Ni 8b 19 P 8b 4.13 .
1 Ni 8b 20 P 8b 3.18 .
1 Ni 8b 21 P 4a 1.93 .
1 Ni 8b 22 P 4a 3.27 .
1 Ni 8b 23 P 4a 3.46 .
1 Ni 8b 24 P 4a 4.56 .
2 Ni 8b 3 Ni 8b 2.73 .
2 Ni 8b 4 Ni 8b 3.24 .
2 Ni 8b 5 Ni 8b 5.64 .
2 Ni 8b 6 Ni 8b 4.06 .
2 Ni 8b 7 Ni 8b 5.23 .
2 Ni 8b 8 Ni 8b 5.88 .
2 Ni 8b 9 Ni 4a 5.52 .
2 Ni 8b 10 Ni 4a 4.82 .
2 Ni 8b 11 Ni 4a 3.14 .
2 Ni 8b 12 Ni 4a 2.37 .
2 Ni 8b 13 P 8b 3.60 .
2 Ni 8b 14 P 8b 3.10 .
2 Ni 8b 15 P 8b 3.85 .
2 Ni 8b 16 P 8b 4.26 .
2 Ni 8b 17 P 8b 2.79 .
2 Ni 8b 18 P 8b 2.23 .
2 Ni 8b 19 P 8b 3.18 .
2 Ni 8b 20 P 8b 4.13 .
2 Ni 8b 21 P 4a 3.27 .
2 Ni 8b 22 P 4a 1.93 .
2 Ni 8b 23 P 4a 3.46 .
2 Ni 8b 24 P 4a 4.56 .
3 Ni 8b 4 Ni 8b 1.73 .
3 Ni 8b 5 Ni 8b 4.06 .
3 Ni 8b 6 Ni 8b 5.64 .
3 Ni 8b 7 Ni 8b 4.82 .
3 Ni 8b 8 Ni 8b 5.52 .
3 Ni 8b 9 Ni 4a 5.88 .
3 Ni 8b 10 Ni 4a 5.23 .
3 Ni 8b 11 Ni 4a 2.37 .
3 Ni 8b 12 Ni 4a 3.14 .
3 Ni 8b 13 P 8b 4.26 .
3 Ni 8b 14 P 8b 3.85 .
3 Ni 8b 15 P 8b 3.10 .
3 Ni 8b 16 P 8b 3.60 .
3 Ni 8b 17 P 8b 2.23 .
3 Ni 8b 18 P 8b 2.79 .
3 Ni 8b 19 P 8b 1.93 .
3 Ni 8b 20 P 8b 3.27 .
3 Ni 8b 21 P 4a 4.13 .
3 Ni 8b 22 P 4a 3.18 .
3 Ni 8b 23 P 4a 4.56 .
3 Ni 8b 24 P 4a 3.46 .
4 Ni 8b 5 Ni 8b 4.06 .
4 Ni 8b 6 Ni 8b 5.64 .
4 Ni 8b 7 Ni 8b 5.52 .
4 Ni 8b 8 Ni 8b 4.82 .
4 Ni 8b 9 Ni 4a 5.23 .
4 Ni 8b 10 Ni 4a 5.88 .
4 Ni 8b 11 Ni 4a 2.37 .
4 Ni 8b 12 Ni 4a 3.14 .
4 Ni 8b 13 P 8b 3.85 .
4 Ni 8b 14 P 8b 4.26 .
4 Ni 8b 15 P 8b 3.60 .
4 Ni 8b 16 P 8b 3.10 .
4 Ni 8b 17 P 8b 2.23 .
4 Ni 8b 18 P 8b 2.79 .
4 Ni 8b 19 P 8b 3.27 .
4 Ni 8b 20 P 8b 1.93 .
4 Ni 8b 21 P 4a 3.18 .
4 Ni 8b 22 P 4a 4.13 .
4 Ni 8b 23 P 4a 4.56 .
4 Ni 8b 24 P 4a 3.46 .
5 Ni 8b 6 Ni 8b 2.71 .
5 Ni 8b 7 Ni 8b 3.14 .
5 Ni 8b 8 Ni 8b 3.14 .
5 Ni 8b 9 Ni 4a 2.37 .
5 Ni 8b 10 Ni 4a 2.37 .
5 Ni 8b 11 Ni 4a 5.88 .
5 Ni 8b 12 Ni 4a 5.55 .
5 Ni 8b 13 P 8b 2.79 .
5 Ni 8b 14 P 8b 2.79 .
5 Ni 8b 15 P 8b 2.24 .
5 Ni 8b 16 P 8b 2.24 .
5 Ni 8b 17 P 8b 3.12 .
5 Ni 8b 18 P 8b 3.80 .
5 Ni 8b 19 P 8b 3.46 .
5 Ni 8b 20 P 8b 3.46 .
5 Ni 8b 21 P 4a 4.51 .
5 Ni 8b 22 P 4a 4.51 .
5 Ni 8b 23 P 4a 4.20 .
5 Ni 8b 24 P 4a 3.35 .
6 Ni 8b 7 Ni 8b 2.37 .
6 Ni 8b 8 Ni 8b 2.37 .
6 Ni 8b 9 Ni 4a 3.14 .
6 Ni 8b 10 Ni 4a 3.14 .
6 Ni 8b 11 Ni 4a 5.55 .
6 Ni 8b 12 Ni 4a 5.88 .
6 Ni 8b 13 P 8b 2.24 .
6 Ni 8b 14 P 8b 2.24 .
6 Ni 8b 15 P 8b 2.79 .
6 Ni 8b 16 P 8b 2.79 .
6 Ni 8b 17 P 8b 3.80 .
6 Ni 8b 18 P 8b 3.12 .
6 Ni 8b 19 P 8b 4.51 .
6 Ni 8b 20 P 8b 4.51 .
6 Ni 8b 21 P 4a 3.46 .
6 Ni 8b 22 P 4a 3.46 .
6 Ni 8b 23 P 4a 3.35 .
6 Ni 8b 24 P 4a 4.20 .
7 Ni 8b 8 Ni 8b 1.73 .
7 Ni 8b 9 Ni 4a 3.24 .
7 Ni 8b 10 Ni 4a 2.73 .
7 Ni 8b 11 Ni 4a 5.64 .
7 Ni 8b 12 Ni 4a 4.06 .
7 Ni 8b 13 P 8b 4.13 .
7 Ni 8b 14 P 8b 3.18 .
7 Ni 8b 15 P 8b 1.93 .
7 Ni 8b 16 P 8b 3.27 .
7 Ni 8b 17 P 8b 3.46 .
7 Ni 8b 18 P 8b 4.56 .
7 Ni 8b 19 P 8b 3.10 .
7 Ni 8b 20 P 8b 3.60 .
7 Ni 8b 21 P 4a 4.26 .
7 Ni 8b 22 P 4a 3.85 .
7 Ni 8b 23 P 4a 2.79 .
7 Ni 8b 24 P 4a 2.23 .
8 Ni 8b 9 Ni 4a 2.73 .
8 Ni 8b 10 Ni 4a 3.24 .
8 Ni 8b 11 Ni 4a 5.64 .
8 Ni 8b 12 Ni 4a 4.06 .
8 Ni 8b 13 P 8b 3.18 .
8 Ni 8b 14 P 8b 4.13 .
8 Ni 8b 15 P 8b 3.27 .
8 Ni 8b 16 P 8b 1.93 .
8 Ni 8b 17 P 8b 3.46 .
8 Ni 8b 18 P 8b 4.56 .
8 Ni 8b 19 P 8b 3.60 .
8 Ni 8b 20 P 8b 3.10 .
8 Ni 8b 21 P 4a 3.85 .
8 Ni 8b 22 P 4a 4.26 .
8 Ni 8b 23 P 4a 2.79 .
8 Ni 8b 24 P 4a 2.23 .
9 Ni 4a 10 Ni 4a 1.73 .
9 Ni 4a 11 Ni 4a 4.06 .
9 Ni 4a 12 Ni 4a 5.64 .
9 Ni 4a 13 P 8b 1.93 .
9 Ni 4a 14 P 8b 3.27 .
9 Ni 4a 15 P 8b 4.13 .
9 Ni 4a 16 P 8b 3.18 .
9 Ni 4a 17 P 8b 4.56 .
9 Ni 4a 18 P 8b 3.46 .
9 Ni 4a 19 P 8b 4.26 .
9 Ni 4a 20 P 8b 3.85 .
9 Ni 4a 21 P 4a 3.10 .
9 Ni 4a 22 P 4a 3.60 .
9 Ni 4a 23 P 4a 2.23 .
9 Ni 4a 24 P 4a 2.79 .
10 Ni 4a 11 Ni 4a 4.06 .
10 Ni 4a 12 Ni 4a 5.64 .
10 Ni 4a 13 P 8b 3.27 .
10 Ni 4a 14 P 8b 1.93 .
10 Ni 4a 15 P 8b 3.18 .
10 Ni 4a 16 P 8b 4.13 .
10 Ni 4a 17 P 8b 4.56 .
10 Ni 4a 18 P 8b 3.46 .
10 Ni 4a 19 P 8b 3.85 .
10 Ni 4a 20 P 8b 4.26 .
10 Ni 4a 21 P 4a 3.60 .
10 Ni 4a 22 P 4a 3.10 .
10 Ni 4a 23 P 4a 2.23 .
10 Ni 4a 24 P 4a 2.79 .
11 Ni 4a 12 Ni 4a 2.71 .
11 Ni 4a 13 P 8b 3.46 .
11 Ni 4a 14 P 8b 3.46 .
11 Ni 4a 15 P 8b 4.51 .
11 Ni 4a 16 P 8b 4.51 .
11 Ni 4a 17 P 8b 4.20 .
11 Ni 4a 18 P 8b 3.35 .
11 Ni 4a 19 P 8b 2.79 .
11 Ni 4a 20 P 8b 2.79 .
11 Ni 4a 21 P 4a 2.24 .
11 Ni 4a 22 P 4a 2.24 .
11 Ni 4a 23 P 4a 3.12 .
11 Ni 4a 24 P 4a 3.80 .
12 Ni 4a 13 P 8b 4.51 .
12 Ni 4a 14 P 8b 4.51 .
12 Ni 4a 15 P 8b 3.46 .
12 Ni 4a 16 P 8b 3.46 .
12 Ni 4a 17 P 8b 3.35 .
12 Ni 4a 18 P 8b 4.20 .
12 Ni 4a 19 P 8b 2.24 .
12 Ni 4a 20 P 8b 2.24 .
12 Ni 4a 21 P 4a 2.79 .
12 Ni 4a 22 P 4a 2.79 .
12 Ni 4a 23 P 4a 3.80 .
12 Ni 4a 24 P 4a 3.12 .
13 P 8b 14 P 8b 1.90 .
13 P 8b 15 P 8b 4.91 .
13 P 8b 16 P 8b 4.52 .
13 P 8b 17 P 8b 5.20 .
13 P 8b 18 P 8b 2.37 .
13 P 8b 19 P 8b 5.88 .
13 P 8b 20 P 8b 5.19 .
13 P 8b 21 P 4a 3.00 .
13 P 8b 22 P 4a 4.07 .
13 P 8b 23 P 4a 2.14 .
13 P 8b 24 P 4a 4.64 .
14 P 8b 15 P 8b 4.52 .
14 P 8b 16 P 8b 4.91 .
14 P 8b 17 P 8b 5.20 .
14 P 8b 18 P 8b 2.37 .
14 P 8b 19 P 8b 5.19 .
14 P 8b 20 P 8b 5.88 .
14 P 8b 21 P 4a 4.07 .
14 P 8b 22 P 4a 3.00 .
14 P 8b 23 P 4a 2.14 .
14 P 8b 24 P 4a 4.64 .
15 P 8b 16 P 8b 1.90 .
15 P 8b 17 P 8b 2.37 .
15 P 8b 18 P 8b 5.20 .
15 P 8b 19 P 8b 3.00 .
15 P 8b 20 P 8b 4.07 .
15 P 8b 21 P 4a 5.88 .
15 P 8b 22 P 4a 5.19 .
15 P 8b 23 P 4a 4.64 .
15 P 8b 24 P 4a 2.14 .
16 P 8b 17 P 8b 2.37 .
16 P 8b 18 P 8b 5.20 .
16 P 8b 19 P 8b 4.07 .
16 P 8b 20 P 8b 3.00 .
16 P 8b 21 P 4a 5.19 .
16 P 8b 22 P 4a 5.88 .
16 P 8b 23 P 4a 4.64 .
16 P 8b 24 P 4a 2.14 .
17 P 8b 18 P 8b 4.56 .
17 P 8b 19 P 8b 2.14 .
17 P 8b 20 P 8b 2.14 .
17 P 8b 21 P 4a 4.64 .
17 P 8b 22 P 4a 4.64 .
17 P 8b 23 P 4a 5.88 .
17 P 8b 24 P 4a 4.06 .
18 P 8b 19 P 8b 4.64 .
18 P 8b 20 P 8b 4.64 .
18 P 8b 21 P 4a 2.14 .
18 P 8b 22 P 4a 2.14 .
18 P 8b 23 P 4a 4.06 .
18 P 8b 24 P 4a 5.88 .
19 P 8b 20 P 8b 1.90 .
19 P 8b 21 P 4a 4.91 .
19 P 8b 22 P 4a 4.52 .
19 P 8b 23 P 4a 5.20 .
19 P 8b 24 P 4a 2.37 .
20 P 8b 21 P 4a 4.52 .
20 P 8b 22 P 4a 4.91 .
20 P 8b 23 P 4a 5.20 .
20 P 8b 24 P 4a 2.37 .
21 P 4a 22 P 4a 1.90 .
21 P 4a 23 P 4a 2.37 .
21 P 4a 24 P 4a 5.20 .
22 P 4a 23 P 4a 2.37 .
22 P 4a 24 P 4a 5.20 .
23 P 4a 24 P 4a 4.56 .
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-1102036
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