Material:

Ni3Mo

ID:

MMD-1485

Explore database:

Compounds with the same formula: Ni3Mo (1 entry found)
Compounds with the same elements: Ni-Mo (3 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Ni3Mo

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.2316

b (Å)

5.0343

c (Å)

4.4594

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.000

Density (g/cm3)

9.509

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-101.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni3Mo

1 entry found

Compounds with the same elements: Ni-Mo

3 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 4e 0.500000 0.160283 0.751516 -0.00 . .
2 Ni 4e 0.000000 0.839717 0.748484 -0.00 . .
3 Ni 4e 0.500000 0.666407 0.000000 -0.00 . .
4 Ni 4e 0.000000 0.333593 0.500000 -0.00 . .
5 Ni 2b 0.000000 0.839717 0.251516 -0.00 . .
6 Ni 2b 0.500000 0.160283 0.248484 -0.00 . .
7 Mo 2a 0.500000 0.655514 0.500000 -0.00 . .
8 Mo 2a 0.000000 0.344486 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 4e 2 Ni 4e 2.66 .
1 Ni 4e 3 Ni 4e 2.72 .
1 Ni 4e 4 Ni 4e 2.55 .
1 Ni 4e 5 Ni 2b 3.47 .
1 Ni 4e 6 Ni 2b 2.22 .
1 Ni 4e 7 Mo 2a 2.73 .
1 Ni 4e 8 Mo 2a 2.56 .
2 Ni 4e 3 Ni 4e 2.55 .
2 Ni 4e 4 Ni 4e 2.72 .
2 Ni 4e 5 Ni 2b 2.22 .
2 Ni 4e 6 Ni 2b 3.47 .
2 Ni 4e 7 Mo 2a 2.56 .
2 Ni 4e 8 Mo 2a 2.73 .
3 Ni 4e 4 Ni 4e 3.50 .
3 Ni 4e 5 Ni 2b 2.55 .
3 Ni 4e 6 Ni 2b 2.72 .
3 Ni 4e 7 Mo 2a 2.23 .
3 Ni 4e 8 Mo 2a 2.67 .
4 Ni 4e 5 Ni 2b 2.72 .
4 Ni 4e 6 Ni 2b 2.55 .
4 Ni 4e 7 Mo 2a 2.67 .
4 Ni 4e 8 Mo 2a 2.23 .
5 Ni 2b 6 Ni 2b 2.66 .
5 Ni 2b 7 Mo 2a 2.56 .
5 Ni 2b 8 Mo 2a 2.73 .
6 Ni 2b 7 Mo 2a 2.73 .
6 Ni 2b 8 Mo 2a 2.56 .
7 Mo 2a 8 Mo 2a 3.45 .
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-11506
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