Material:

NbNiAs

ID:

MMD-3131

Explore database:

Compounds with the same formula: NbNiAs (1 entry found)
Compounds with the same elements: Nb-Ni-As (2 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

NbNiAs

The number of formula units per unit cell

4

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)

6.3449

b (Å)

3.7381

c (Å)

7.3405

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.101

Density (g/cm3)

8.642

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-521.4 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: NbNiAs

1 entry found

Compounds with the same elements: Nb-Ni-As

2 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-As system

No entries found

Binary compounds in Ni-As system

9 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 4c 0.250000 0.020286 0.836450 -0.00 . .
2 Nb 4c 0.250000 0.520286 0.663550 -0.00 . .
3 Nb 4c 0.750000 0.979714 0.163550 -0.00 . .
4 Nb 4c 0.750000 0.479714 0.336450 -0.00 . .
5 Ni 4c 0.250000 0.154691 0.429940 0.00 . .
6 Ni 4c 0.250000 0.654691 0.070060 0.00 . .
7 Ni 4c 0.750000 0.845309 0.570060 0.00 . .
8 Ni 4c 0.750000 0.345309 0.929940 0.00 . .
9 As 4c 0.250000 0.784311 0.377122 0.00 . .
10 As 4c 0.250000 0.284311 0.122878 0.00 . .
11 As 4c 0.750000 0.215689 0.622878 0.00 . .
12 As 4c 0.750000 0.715689 0.877122 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 4c 2 Nb 4c 2.26 .
1 Nb 4c 3 Nb 4c 3.98 .
1 Nb 4c 4 Nb 4c 5.15 .
1 Nb 4c 5 Ni 4c 3.03 .
1 Nb 4c 6 Ni 4c 2.19 .
1 Nb 4c 7 Ni 4c 3.78 .
1 Nb 4c 8 Ni 4c 3.47 .
1 Nb 4c 9 As 4c 3.49 .
1 Nb 4c 10 As 4c 2.32 .
1 Nb 4c 11 As 4c 3.61 .
1 Nb 4c 12 As 4c 3.38 .
2 Nb 4c 3 Nb 4c 5.15 .
2 Nb 4c 4 Nb 4c 3.98 .
2 Nb 4c 5 Ni 4c 2.19 .
2 Nb 4c 6 Ni 4c 3.03 .
2 Nb 4c 7 Ni 4c 3.47 .
2 Nb 4c 8 Ni 4c 3.78 .
2 Nb 4c 9 As 4c 2.32 .
2 Nb 4c 10 As 4c 3.49 .
2 Nb 4c 11 As 4c 3.38 .
2 Nb 4c 12 As 4c 3.61 .
3 Nb 4c 4 Nb 4c 2.26 .
3 Nb 4c 5 Ni 4c 3.78 .
3 Nb 4c 6 Ni 4c 3.47 .
3 Nb 4c 7 Ni 4c 3.03 .
3 Nb 4c 8 Ni 4c 2.19 .
3 Nb 4c 9 As 4c 3.61 .
3 Nb 4c 10 As 4c 3.38 .
3 Nb 4c 11 As 4c 3.49 .
3 Nb 4c 12 As 4c 2.32 .
4 Nb 4c 5 Ni 4c 3.47 .
4 Nb 4c 6 Ni 4c 3.78 .
4 Nb 4c 7 Ni 4c 2.19 .
4 Nb 4c 8 Ni 4c 3.03 .
4 Nb 4c 9 As 4c 3.38 .
4 Nb 4c 10 As 4c 3.61 .
4 Nb 4c 11 As 4c 2.32 .
4 Nb 4c 12 As 4c 3.49 .
5 Ni 4c 6 Ni 4c 3.24 .
5 Ni 4c 7 Ni 4c 3.53 .
5 Ni 4c 8 Ni 4c 4.90 .
5 Ni 4c 9 As 4c 1.44 .
5 Ni 4c 10 As 4c 2.31 .
5 Ni 4c 11 As 4c 3.48 .
5 Ni 4c 12 As 4c 4.85 .
6 Ni 4c 7 Ni 4c 4.90 .
6 Ni 4c 8 Ni 4c 3.53 .
6 Ni 4c 9 As 4c 2.31 .
6 Ni 4c 10 As 4c 1.44 .
6 Ni 4c 11 As 4c 4.85 .
6 Ni 4c 12 As 4c 3.48 .
7 Ni 4c 8 Ni 4c 3.24 .
7 Ni 4c 9 As 4c 3.48 .
7 Ni 4c 10 As 4c 4.85 .
7 Ni 4c 11 As 4c 1.44 .
7 Ni 4c 12 As 4c 2.31 .
8 Ni 4c 9 As 4c 4.85 .
8 Ni 4c 10 As 4c 3.48 .
8 Ni 4c 11 As 4c 2.31 .
8 Ni 4c 12 As 4c 1.44 .
9 As 4c 10 As 4c 2.64 .
9 As 4c 11 As 4c 3.99 .
9 As 4c 12 As 4c 4.86 .
10 As 4c 11 As 4c 4.86 .
10 As 4c 12 As 4c 3.99 .
11 As 4c 12 As 4c 2.64 .
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-1103243
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