Material:

NiMoP8

ID:

MMD-3446

Explore database:

Compounds with the same formula: NiMoP8 (1 entry found)
Compounds with the same elements: Ni-Mo-P (9 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

trigonal

Space group number

163

Hermann-Mauguin

P-31c

Hall

-P 3 2c

Point group

-3m

Structure data:

Normalized formula

NiMoP8

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.2515

b (Å)

6.2515

c (Å)

8.7728

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

296.918

Density (g/cm3)

4.501

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-287.5 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: NiMoP8

1 entry found

Compounds with the same elements: Ni-Mo-P

9 entries found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ni-P system

13 entries found

Binary compounds in Mo-P system

No 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 2b 0.000000 0.000000 0.500000 0.00 . .
2 Ni 2b 0.000000 0.000000 0.000000 0.00 . .
3 Mo 2d 0.333333 0.666667 0.750000 -0.00 . .
4 Mo 2d 0.666667 0.333333 0.250000 -0.00 . .
5 P 12i 0.955141 0.275311 0.653320 -0.00 . .
6 P 12i 0.724689 0.679830 0.653320 -0.00 . .
7 P 12i 0.320170 0.044859 0.653320 -0.00 . .
8 P 12i 0.724689 0.044859 0.846680 -0.00 . .
9 P 12i 0.333333 0.666667 0.036777 -0.00 . .
10 P 12i 0.333333 0.666667 0.463223 -0.00 . .
11 P 12i 0.666667 0.333333 0.963223 -0.00 . .
12 P 12i 0.666667 0.333333 0.536777 -0.00 . .
13 P 12i 0.044859 0.320170 0.153320 -0.00 . .
14 P 12i 0.679830 0.724689 0.153320 -0.00 . .
15 P 12i 0.275311 0.955141 0.153320 -0.00 . .
16 P 12i 0.679830 0.955141 0.346680 -0.00 . .
17 P 4f 0.275311 0.320170 0.346680 -0.00 . .
18 P 4f 0.044859 0.724689 0.346680 -0.00 . .
19 P 4f 0.955141 0.679830 0.846680 -0.00 . .
20 P 4f 0.320170 0.275311 0.846680 -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 2b 2 Ni 2b 4.39 .
1 Ni 2b 3 Mo 2d 4.22 .
1 Ni 2b 4 Mo 2d 4.22 .
1 Ni 2b 5 P 12i 2.31 .
1 Ni 2b 6 P 12i 2.31 .
1 Ni 2b 7 P 12i 2.31 .
1 Ni 2b 8 P 12i 3.57 .
1 Ni 2b 9 P 12i 5.44 .
1 Ni 2b 10 P 12i 3.62 .
1 Ni 2b 11 P 12i 5.44 .
1 Ni 2b 12 P 12i 3.62 .
1 Ni 2b 13 P 12i 3.57 .
1 Ni 2b 14 P 12i 3.57 .
1 Ni 2b 15 P 12i 3.57 .
1 Ni 2b 16 P 12i 2.31 .
1 Ni 2b 17 P 4f 2.31 .
1 Ni 2b 18 P 4f 2.31 .
1 Ni 2b 19 P 4f 3.57 .
1 Ni 2b 20 P 4f 3.57 .
2 Ni 2b 3 Mo 2d 4.22 .
2 Ni 2b 4 Mo 2d 4.22 .
2 Ni 2b 5 P 12i 3.57 .
2 Ni 2b 6 P 12i 3.57 .
2 Ni 2b 7 P 12i 3.57 .
2 Ni 2b 8 P 12i 2.31 .
2 Ni 2b 9 P 12i 3.62 .
2 Ni 2b 10 P 12i 5.44 .
2 Ni 2b 11 P 12i 3.62 .
2 Ni 2b 12 P 12i 5.44 .
2 Ni 2b 13 P 12i 2.31 .
2 Ni 2b 14 P 12i 2.31 .
2 Ni 2b 15 P 12i 2.31 .
2 Ni 2b 16 P 12i 3.57 .
2 Ni 2b 17 P 4f 3.57 .
2 Ni 2b 18 P 4f 3.57 .
2 Ni 2b 19 P 4f 2.31 .
2 Ni 2b 20 P 4f 2.31 .
3 Mo 2d 4 Mo 2d 5.68 .
3 Mo 2d 5 P 12i 2.55 .
3 Mo 2d 6 P 12i 2.55 .
3 Mo 2d 7 P 12i 2.55 .
3 Mo 2d 8 P 12i 2.55 .
3 Mo 2d 9 P 12i 2.52 .
3 Mo 2d 10 P 12i 2.52 .
3 Mo 2d 11 P 12i 4.07 .
3 Mo 2d 12 P 12i 4.07 .
3 Mo 2d 13 P 12i 4.07 .
3 Mo 2d 14 P 12i 4.07 .
3 Mo 2d 15 P 12i 4.07 .
3 Mo 2d 16 P 12i 4.07 .
3 Mo 2d 17 P 4f 4.07 .
3 Mo 2d 18 P 4f 4.07 .
3 Mo 2d 19 P 4f 2.55 .
3 Mo 2d 20 P 4f 2.55 .
4 Mo 2d 5 P 12i 4.07 .
4 Mo 2d 6 P 12i 4.07 .
4 Mo 2d 7 P 12i 4.07 .
4 Mo 2d 8 P 12i 4.07 .
4 Mo 2d 9 P 12i 4.07 .
4 Mo 2d 10 P 12i 4.07 .
4 Mo 2d 11 P 12i 2.52 .
4 Mo 2d 12 P 12i 2.52 .
4 Mo 2d 13 P 12i 2.55 .
4 Mo 2d 14 P 12i 2.55 .
4 Mo 2d 15 P 12i 2.55 .
4 Mo 2d 16 P 12i 2.55 .
4 Mo 2d 17 P 4f 2.55 .
4 Mo 2d 18 P 4f 2.55 .
4 Mo 2d 19 P 4f 4.07 .
4 Mo 2d 20 P 4f 4.07 .
5 P 12i 6 P 12i 3.25 .
5 P 12i 7 P 12i 3.25 .
5 P 12i 8 P 12i 2.23 .
5 P 12i 9 P 12i 4.14 .
5 P 12i 10 P 12i 2.93 .
5 P 12i 11 P 12i 3.38 .
5 P 12i 12 P 12i 2.25 .
5 P 12i 13 P 12i 4.41 .
5 P 12i 14 P 12i 5.30 .
5 P 12i 15 P 12i 5.59 .
5 P 12i 16 P 12i 3.28 .
5 P 12i 17 P 4f 3.28 .
5 P 12i 18 P 4f 3.72 .
5 P 12i 19 P 4f 3.05 .
5 P 12i 20 P 4f 2.84 .
6 P 12i 7 P 12i 3.25 .
6 P 12i 8 P 12i 2.84 .
6 P 12i 9 P 12i 4.14 .
6 P 12i 10 P 12i 2.93 .
6 P 12i 11 P 12i 3.38 .
6 P 12i 12 P 12i 2.25 .
6 P 12i 13 P 12i 5.59 .
6 P 12i 14 P 12i 4.41 .
6 P 12i 15 P 12i 5.30 .
6 P 12i 16 P 12i 3.28 .
6 P 12i 17 P 4f 3.72 .
6 P 12i 18 P 4f 3.28 .
6 P 12i 19 P 4f 2.23 .
6 P 12i 20 P 4f 3.05 .
7 P 12i 8 P 12i 3.05 .
7 P 12i 9 P 12i 4.14 .
7 P 12i 10 P 12i 2.93 .
7 P 12i 11 P 12i 3.38 .
7 P 12i 12 P 12i 2.25 .
7 P 12i 13 P 12i 5.30 .
7 P 12i 14 P 12i 5.59 .
7 P 12i 15 P 12i 4.41 .
7 P 12i 16 P 12i 3.72 .
7 P 12i 17 P 4f 3.28 .
7 P 12i 18 P 4f 3.28 .
7 P 12i 19 P 4f 2.84 .
7 P 12i 20 P 4f 2.23 .
8 P 12i 9 P 12i 2.93 .
8 P 12i 10 P 12i 4.14 .
8 P 12i 11 P 12i 2.25 .
8 P 12i 12 P 12i 3.38 .
8 P 12i 13 P 12i 3.28 .
8 P 12i 14 P 12i 3.28 .
8 P 12i 15 P 12i 3.72 .
8 P 12i 16 P 12i 4.41 .
8 P 12i 17 P 4f 5.30 .
8 P 12i 18 P 4f 5.59 .
8 P 12i 19 P 4f 3.25 .
8 P 12i 20 P 4f 3.25 .
9 P 12i 10 P 12i 3.74 .
9 P 12i 11 P 12i 3.67 .
9 P 12i 12 P 12i 5.68 .
9 P 12i 13 P 12i 2.25 .
9 P 12i 14 P 12i 2.25 .
9 P 12i 15 P 12i 2.25 .
9 P 12i 16 P 12i 3.38 .
9 P 12i 17 P 4f 3.38 .
9 P 12i 18 P 4f 3.38 .
9 P 12i 19 P 4f 2.93 .
9 P 12i 20 P 4f 2.93 .
10 P 12i 11 P 12i 5.68 .
10 P 12i 12 P 12i 3.67 .
10 P 12i 13 P 12i 3.38 .
10 P 12i 14 P 12i 3.38 .
10 P 12i 15 P 12i 3.38 .
10 P 12i 16 P 12i 2.25 .
10 P 12i 17 P 4f 2.25 .
10 P 12i 18 P 4f 2.25 .
10 P 12i 19 P 4f 4.14 .
10 P 12i 20 P 4f 4.14 .
11 P 12i 12 P 12i 3.74 .
11 P 12i 13 P 12i 2.93 .
11 P 12i 14 P 12i 2.93 .
11 P 12i 15 P 12i 2.93 .
11 P 12i 16 P 12i 4.14 .
11 P 12i 17 P 4f 4.14 .
11 P 12i 18 P 4f 4.14 .
11 P 12i 19 P 4f 2.25 .
11 P 12i 20 P 4f 2.25 .
12 P 12i 13 P 12i 4.14 .
12 P 12i 14 P 12i 4.14 .
12 P 12i 15 P 12i 4.14 .
12 P 12i 16 P 12i 2.93 .
12 P 12i 17 P 4f 2.93 .
12 P 12i 18 P 4f 2.93 .
12 P 12i 19 P 4f 3.38 .
12 P 12i 20 P 4f 3.38 .
13 P 12i 14 P 12i 3.25 .
13 P 12i 15 P 12i 3.25 .
13 P 12i 16 P 12i 2.84 .
13 P 12i 17 P 4f 2.23 .
13 P 12i 18 P 4f 3.05 .
13 P 12i 19 P 4f 3.72 .
13 P 12i 20 P 4f 3.28 .
14 P 12i 15 P 12i 3.25 .
14 P 12i 16 P 12i 2.23 .
14 P 12i 17 P 4f 3.05 .
14 P 12i 18 P 4f 2.84 .
14 P 12i 19 P 4f 3.28 .
14 P 12i 20 P 4f 3.72 .
15 P 12i 16 P 12i 3.05 .
15 P 12i 17 P 4f 2.84 .
15 P 12i 18 P 4f 2.23 .
15 P 12i 19 P 4f 3.28 .
15 P 12i 20 P 4f 3.28 .
16 P 12i 17 P 4f 3.25 .
16 P 12i 18 P 4f 3.25 .
16 P 12i 19 P 4f 5.30 .
16 P 12i 20 P 4f 5.59 .
17 P 4f 18 P 4f 3.25 .
17 P 4f 19 P 4f 5.59 .
17 P 4f 20 P 4f 4.41 .
18 P 4f 19 P 4f 4.41 .
18 P 4f 20 P 4f 5.30 .
19 P 4f 20 P 4f 3.25 .
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-5673
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