Material:

NbNi6Mo

ID:

MMD-3273

Explore database:

Compounds with the same formula: NbNi6Mo (1 entry found)
Compounds with the same elements: Nb-Ni-Mo (1 entry 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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

NbNi6Mo

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

4.2467

b (Å)

5.0601

c (Å)

4.5095

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

96.904

Density (g/cm3)

9.271

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-209.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: NbNi6Mo

1 entry found

Compounds with the same elements: Nb-Ni-Mo

1 entry found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-Mo system

No entries found

Binary compounds in Ni-Mo system

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 Nb 1a 0.000000 0.345936 0.000000 0.00 . .
2 Ni 1b 0.000000 0.333333 0.500000 -0.00 . .
3 Ni 1c 0.500000 0.679081 0.000000 -0.00 . .
4 Ni 2h 0.500000 0.156429 0.745322 -0.00 . .
5 Ni 2h 0.500000 0.156429 0.254678 -0.00 . .
6 Ni 2g 0.000000 0.839227 0.744202 0.00 . .
7 Ni 2g 0.000000 0.839227 0.255798 0.00 . .
8 Mo 1d 0.500000 0.650332 0.500000 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 1a 2 Ni 1b 2.26 .
1 Nb 1a 3 Ni 1c 2.71 .
1 Nb 1a 4 Ni 2h 2.60 .
1 Nb 1a 5 Ni 2h 2.60 .
1 Nb 1a 6 Ni 2g 2.75 .
1 Nb 1a 7 Ni 2g 2.75 .
1 Nb 1a 8 Mo 1d 3.46 .
2 Ni 1b 3 Ni 1c 3.56 .
2 Ni 1b 4 Ni 2h 2.56 .
2 Ni 1b 5 Ni 2h 2.56 .
2 Ni 1b 6 Ni 2g 2.73 .
2 Ni 1b 7 Ni 2g 2.73 .
2 Ni 1b 8 Mo 1d 2.66 .
3 Ni 1c 4 Ni 2h 2.67 .
3 Ni 1c 5 Ni 2h 2.67 .
3 Ni 1c 6 Ni 2g 2.55 .
3 Ni 1c 7 Ni 2g 2.55 .
3 Ni 1c 8 Mo 1d 2.26 .
4 Ni 2h 5 Ni 2h 2.21 .
4 Ni 2h 6 Ni 2g 2.66 .
4 Ni 2h 7 Ni 2g 3.46 .
4 Ni 2h 8 Mo 1d 2.73 .
5 Ni 2h 6 Ni 2g 3.46 .
5 Ni 2h 7 Ni 2g 2.66 .
5 Ni 2h 8 Mo 1d 2.73 .
6 Ni 2g 7 Ni 2g 2.20 .
6 Ni 2g 8 Mo 1d 2.58 .
7 Ni 2g 8 Mo 1d 2.58 .
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-1220426
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