Material:

Ni3Mo2P

ID:

MMD-3265

Explore database:

Compounds with the same formula: Ni3Mo2P (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Ni3Mo2P

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.7551

b (Å)

4.7551

c (Å)

7.3889

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

144.689

Density (g/cm3)

9.157

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-305.3 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: Ni3Mo2P

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

Ferromagnetic

Total magnetic moment

0.05 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 6h 0.832125 0.167875 0.250000 -0.01 . .
2 Ni 6h 0.832125 0.664249 0.250000 -0.01 . .
3 Ni 6h 0.335751 0.167875 0.250000 -0.01 . .
4 Ni 6h 0.167875 0.832125 0.750000 -0.01 . .
5 Ni 6h 0.167875 0.335751 0.750000 -0.01 . .
6 Ni 6h 0.664249 0.832125 0.750000 -0.01 . .
7 Mo 4f 0.333333 0.666667 0.435850 -0.00 . .
8 Mo 4f 0.666667 0.333333 0.564150 -0.00 . .
9 Mo 4f 0.666667 0.333333 0.935850 -0.00 . .
10 Mo 4f 0.333333 0.666667 0.064150 -0.00 . .
11 P 2a 0.000000 0.000000 0.500000 0.00 . .
12 P 2a 0.000000 0.000000 0.000000 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 6h 2 Ni 6h 2.36 .
1 Ni 6h 3 Ni 6h 2.36 .
1 Ni 6h 4 Ni 6h 4.60 .
1 Ni 6h 5 Ni 6h 3.94 .
1 Ni 6h 6 Ni 6h 3.94 .
1 Ni 6h 7 Mo 4f 2.75 .
1 Ni 6h 8 Mo 4f 2.69 .
1 Ni 6h 9 Mo 4f 2.69 .
1 Ni 6h 10 Mo 4f 2.75 .
1 Ni 6h 11 P 2a 2.31 .
1 Ni 6h 12 P 2a 2.31 .
2 Ni 6h 3 Ni 6h 2.36 .
2 Ni 6h 4 Ni 6h 3.94 .
2 Ni 6h 5 Ni 6h 4.60 .
2 Ni 6h 6 Ni 6h 3.94 .
2 Ni 6h 7 Mo 4f 2.75 .
2 Ni 6h 8 Mo 4f 2.69 .
2 Ni 6h 9 Mo 4f 2.69 .
2 Ni 6h 10 Mo 4f 2.75 .
2 Ni 6h 11 P 2a 2.31 .
2 Ni 6h 12 P 2a 2.31 .
3 Ni 6h 4 Ni 6h 3.94 .
3 Ni 6h 5 Ni 6h 3.94 .
3 Ni 6h 6 Ni 6h 4.60 .
3 Ni 6h 7 Mo 4f 2.75 .
3 Ni 6h 8 Mo 4f 2.69 .
3 Ni 6h 9 Mo 4f 2.69 .
3 Ni 6h 10 Mo 4f 2.75 .
3 Ni 6h 11 P 2a 2.31 .
3 Ni 6h 12 P 2a 2.31 .
4 Ni 6h 5 Ni 6h 2.36 .
4 Ni 6h 6 Ni 6h 2.36 .
4 Ni 6h 7 Mo 4f 2.69 .
4 Ni 6h 8 Mo 4f 2.75 .
4 Ni 6h 9 Mo 4f 2.75 .
4 Ni 6h 10 Mo 4f 2.69 .
4 Ni 6h 11 P 2a 2.31 .
4 Ni 6h 12 P 2a 2.31 .
5 Ni 6h 6 Ni 6h 2.36 .
5 Ni 6h 7 Mo 4f 2.69 .
5 Ni 6h 8 Mo 4f 2.75 .
5 Ni 6h 9 Mo 4f 2.75 .
5 Ni 6h 10 Mo 4f 2.69 .
5 Ni 6h 11 P 2a 2.31 .
5 Ni 6h 12 P 2a 2.31 .
6 Ni 6h 7 Mo 4f 2.69 .
6 Ni 6h 8 Mo 4f 2.75 .
6 Ni 6h 9 Mo 4f 2.75 .
6 Ni 6h 10 Mo 4f 2.69 .
6 Ni 6h 11 P 2a 2.31 .
6 Ni 6h 12 P 2a 2.31 .
7 Mo 4f 8 Mo 4f 2.90 .
7 Mo 4f 9 Mo 4f 4.60 .
7 Mo 4f 10 Mo 4f 2.75 .
7 Mo 4f 11 P 2a 2.79 .
7 Mo 4f 12 P 2a 4.23 .
8 Mo 4f 9 Mo 4f 2.75 .
8 Mo 4f 10 Mo 4f 4.60 .
8 Mo 4f 11 P 2a 2.79 .
8 Mo 4f 12 P 2a 4.23 .
9 Mo 4f 10 Mo 4f 2.90 .
9 Mo 4f 11 P 2a 4.23 .
9 Mo 4f 12 P 2a 2.79 .
10 Mo 4f 11 P 2a 4.23 .
10 Mo 4f 12 P 2a 2.79 .
11 P 2a 12 P 2a 3.69 .
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-1220086
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