Material:

NbNiAs2

ID:

MMD-3425

Explore database:

Compounds with the same formula: NbNiAs2 (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

NbNiAs2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.6404

b (Å)

3.5398

c (Å)

12.5980

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

251.534

Density (g/cm3)

7.960

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-485.9 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: NbNiAs2

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 0.750000 0.490479 0.328362 -0.00 . .
2 Nb 4c 0.250000 0.509521 0.671638 -0.00 . .
3 Nb 4c 0.750000 0.990479 0.171638 -0.00 . .
4 Nb 4c 0.250000 0.009521 0.828362 -0.00 . .
5 Ni 4c 0.750000 0.479146 0.087424 0.00 . .
6 Ni 4c 0.250000 0.520854 0.912576 0.00 . .
7 Ni 4c 0.750000 0.979146 0.412576 0.00 . .
8 Ni 4c 0.250000 0.020854 0.587424 0.00 . .
9 As 4c 0.750000 0.354463 0.809815 0.00 . .
10 As 4c 0.250000 0.645537 0.190185 0.00 . .
11 As 4c 0.750000 0.854463 0.690185 0.00 . .
12 As 4c 0.250000 0.145537 0.309815 0.00 . .
13 As 4c 0.750000 0.303904 0.537014 0.00 . .
14 As 4c 0.250000 0.696096 0.462986 0.00 . .
15 As 4c 0.750000 0.803904 0.962986 0.00 . .
16 As 4c 0.250000 0.196096 0.037014 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 5.16 .
1 Nb 4c 3 Nb 4c 2.65 .
1 Nb 4c 4 Nb 4c 7.11 .
1 Nb 4c 5 Ni 4c 3.04 .
1 Nb 4c 6 Ni 4c 5.95 .
1 Nb 4c 7 Ni 4c 2.03 .
1 Nb 4c 8 Ni 4c 4.62 .
1 Nb 4c 9 As 4c 6.08 .
1 Nb 4c 10 As 4c 3.36 .
1 Nb 4c 11 As 4c 4.74 .
1 Nb 4c 12 As 4c 3.08 .
1 Nb 4c 13 As 4c 2.71 .
1 Nb 4c 14 As 4c 3.37 .
1 Nb 4c 15 As 4c 4.73 .
1 Nb 4c 16 As 4c 4.74 .
2 Nb 4c 3 Nb 4c 7.11 .
2 Nb 4c 4 Nb 4c 2.65 .
2 Nb 4c 5 Ni 4c 5.95 .
2 Nb 4c 6 Ni 4c 3.04 .
2 Nb 4c 7 Ni 4c 4.62 .
2 Nb 4c 8 Ni 4c 2.03 .
2 Nb 4c 9 As 4c 3.36 .
2 Nb 4c 10 As 4c 6.08 .
2 Nb 4c 11 As 4c 3.08 .
2 Nb 4c 12 As 4c 4.74 .
2 Nb 4c 13 As 4c 3.37 .
2 Nb 4c 14 As 4c 2.71 .
2 Nb 4c 15 As 4c 4.74 .
2 Nb 4c 16 As 4c 4.73 .
3 Nb 4c 4 Nb 4c 5.16 .
3 Nb 4c 5 Ni 4c 2.03 .
3 Nb 4c 6 Ni 4c 4.62 .
3 Nb 4c 7 Ni 4c 3.04 .
3 Nb 4c 8 Ni 4c 5.95 .
3 Nb 4c 9 As 4c 4.74 .
3 Nb 4c 10 As 4c 3.08 .
3 Nb 4c 11 As 4c 6.08 .
3 Nb 4c 12 As 4c 3.36 .
3 Nb 4c 13 As 4c 4.73 .
3 Nb 4c 14 As 4c 4.74 .
3 Nb 4c 15 As 4c 2.71 .
3 Nb 4c 16 As 4c 3.37 .
4 Nb 4c 5 Ni 4c 4.62 .
4 Nb 4c 6 Ni 4c 2.03 .
4 Nb 4c 7 Ni 4c 5.95 .
4 Nb 4c 8 Ni 4c 3.04 .
4 Nb 4c 9 As 4c 3.08 .
4 Nb 4c 10 As 4c 4.74 .
4 Nb 4c 11 As 4c 3.36 .
4 Nb 4c 12 As 4c 6.08 .
4 Nb 4c 13 As 4c 4.74 .
4 Nb 4c 14 As 4c 4.73 .
4 Nb 4c 15 As 4c 3.37 .
4 Nb 4c 16 As 4c 2.71 .
5 Ni 4c 6 Ni 4c 3.58 .
5 Ni 4c 7 Ni 4c 4.46 .
5 Ni 4c 8 Ni 4c 7.09 .
5 Ni 4c 9 As 4c 3.53 .
5 Ni 4c 10 As 4c 3.16 .
5 Ni 4c 11 As 4c 5.18 .
5 Ni 4c 12 As 4c 4.15 .
5 Ni 4c 13 As 4c 5.70 .
5 Ni 4c 14 As 4c 5.56 .
5 Ni 4c 15 As 4c 1.94 .
5 Ni 4c 16 As 4c 3.06 .
6 Ni 4c 7 Ni 4c 7.09 .
6 Ni 4c 8 Ni 4c 4.46 .
6 Ni 4c 9 As 4c 3.16 .
6 Ni 4c 10 As 4c 3.53 .
6 Ni 4c 11 As 4c 4.15 .
6 Ni 4c 12 As 4c 5.18 .
6 Ni 4c 13 As 4c 5.56 .
6 Ni 4c 14 As 4c 5.70 .
6 Ni 4c 15 As 4c 3.06 .
6 Ni 4c 16 As 4c 1.94 .
7 Ni 4c 8 Ni 4c 3.58 .
7 Ni 4c 9 As 4c 5.18 .
7 Ni 4c 10 As 4c 4.15 .
7 Ni 4c 11 As 4c 3.53 .
7 Ni 4c 12 As 4c 3.16 .
7 Ni 4c 13 As 4c 1.94 .
7 Ni 4c 14 As 4c 3.06 .
7 Ni 4c 15 As 4c 5.70 .
7 Ni 4c 16 As 4c 5.56 .
8 Ni 4c 9 As 4c 4.15 .
8 Ni 4c 10 As 4c 5.18 .
8 Ni 4c 11 As 4c 3.16 .
8 Ni 4c 12 As 4c 3.53 .
8 Ni 4c 13 As 4c 3.06 .
8 Ni 4c 14 As 4c 1.94 .
8 Ni 4c 15 As 4c 5.56 .
8 Ni 4c 16 As 4c 5.70 .
9 As 4c 10 As 4c 5.65 .
9 As 4c 11 As 4c 2.32 .
9 As 4c 12 As 4c 6.94 .
9 As 4c 13 As 4c 3.44 .
9 As 4c 14 As 4c 5.34 .
9 As 4c 15 As 4c 2.50 .
9 As 4c 16 As 4c 4.06 .
10 As 4c 11 As 4c 6.94 .
10 As 4c 12 As 4c 2.32 .
10 As 4c 13 As 4c 5.34 .
10 As 4c 14 As 4c 3.44 .
10 As 4c 15 As 4c 4.06 .
10 As 4c 16 As 4c 2.50 .
11 As 4c 12 As 4c 5.65 .
11 As 4c 13 As 4c 2.50 .
11 As 4c 14 As 4c 4.06 .
11 As 4c 15 As 4c 3.44 .
11 As 4c 16 As 4c 5.34 .
12 As 4c 13 As 4c 4.06 .
12 As 4c 14 As 4c 2.50 .
12 As 4c 15 As 4c 5.34 .
12 As 4c 16 As 4c 3.44 .
13 As 4c 14 As 4c 3.28 .
13 As 4c 15 As 4c 5.65 .
13 As 4c 16 As 4c 6.91 .
14 As 4c 15 As 4c 6.91 .
14 As 4c 16 As 4c 5.65 .
15 As 4c 16 As 4c 3.28 .
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-504835
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