Material:

NiAs2

ID:

MMD-1598

Explore database:

Compounds with the same formula: NiAs2 (3 entries found)
Compounds with the same elements: Ni-As (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

orthorhombic

Space group number

61

Hermann-Mauguin

Pbca

Hall

-P 2ac 2ab

Point group

mmm

Structure data:

Normalized formula

NiAs2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.8173

b (Å)

5.8777

c (Å)

11.5122

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

393.635

Density (g/cm3)

7.038

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-247.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiAs2

3 entries found

Compounds with the same elements: Ni-As

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 Ni 8c 0.996449 0.174868 0.371630 0.00 . .
2 Ni 8c 0.496449 0.325132 0.628370 0.00 . .
3 Ni 8c 0.003551 0.674868 0.128370 0.00 . .
4 Ni 8c 0.503551 0.825132 0.871630 0.00 . .
5 Ni 8c 0.003551 0.825132 0.628370 0.00 . .
6 Ni 8c 0.503551 0.674868 0.371630 0.00 . .
7 Ni 8c 0.996449 0.325132 0.871630 0.00 . .
8 Ni 8c 0.496449 0.174868 0.128370 0.00 . .
9 As 8c 0.121821 0.053312 0.181729 -0.00 . .
10 As 8c 0.621821 0.446688 0.818271 -0.00 . .
11 As 8c 0.878179 0.553312 0.318271 -0.00 . .
12 As 8c 0.378179 0.946688 0.681729 -0.00 . .
13 As 8c 0.878179 0.946688 0.818271 -0.00 . .
14 As 8c 0.378179 0.553312 0.181729 -0.00 . .
15 As 8c 0.121821 0.446688 0.681729 -0.00 . .
16 As 8c 0.621821 0.053312 0.318271 -0.00 . .
17 As 8c 0.363726 0.309219 0.431530 -0.00 . .
18 As 8c 0.863726 0.190781 0.568470 -0.00 . .
19 As 8c 0.636274 0.809219 0.068470 -0.00 . .
20 As 8c 0.136274 0.690781 0.931530 -0.00 . .
21 As 8c 0.636274 0.690781 0.568470 -0.00 . .
22 As 8c 0.136274 0.809219 0.431530 -0.00 . .
23 As 8c 0.363726 0.190781 0.931530 -0.00 . .
24 As 8c 0.863726 0.309219 0.068470 -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 8c 2 Ni 8c 4.24 .
1 Ni 8c 3 Ni 8c 4.06 .
1 Ni 8c 4 Ni 8c 6.75 .
1 Ni 8c 5 Ni 8c 3.60 .
1 Ni 8c 6 Ni 8c 4.11 .
1 Ni 8c 7 Ni 8c 5.82 .
1 Ni 8c 8 Ni 8c 4.04 .
1 Ni 8c 9 As 8c 2.41 .
1 Ni 8c 10 As 8c 5.81 .
1 Ni 8c 11 As 8c 2.41 .
1 Ni 8c 12 As 8c 4.41 .
1 Ni 8c 13 As 8c 5.36 .
1 Ni 8c 14 As 8c 3.83 .
1 Ni 8c 15 As 8c 3.98 .
1 Ni 8c 16 As 8c 2.37 .
1 Ni 8c 17 As 8c 2.38 .
1 Ni 8c 18 As 8c 2.40 .
1 Ni 8c 19 As 8c 4.60 .
1 Ni 8c 20 As 8c 5.87 .
1 Ni 8c 21 As 8c 4.20 .
1 Ni 8c 22 As 8c 2.40 .
1 Ni 8c 23 As 8c 5.50 .
1 Ni 8c 24 As 8c 3.66 .
2 Ni 8c 3 Ni 8c 6.75 .
2 Ni 8c 4 Ni 8c 4.06 .
2 Ni 8c 5 Ni 8c 4.11 .
2 Ni 8c 6 Ni 8c 3.60 .
2 Ni 8c 7 Ni 8c 4.04 .
2 Ni 8c 8 Ni 8c 5.82 .
2 Ni 8c 9 As 8c 5.81 .
2 Ni 8c 10 As 8c 2.41 .
2 Ni 8c 11 As 8c 4.41 .
2 Ni 8c 12 As 8c 2.41 .
2 Ni 8c 13 As 8c 3.83 .
2 Ni 8c 14 As 8c 5.36 .
2 Ni 8c 15 As 8c 2.37 .
2 Ni 8c 16 As 8c 3.98 .
2 Ni 8c 17 As 8c 2.40 .
2 Ni 8c 18 As 8c 2.38 .
2 Ni 8c 19 As 8c 5.87 .
2 Ni 8c 20 As 8c 4.60 .
2 Ni 8c 21 As 8c 2.40 .
2 Ni 8c 22 As 8c 4.20 .
2 Ni 8c 23 As 8c 3.66 .
2 Ni 8c 24 As 8c 5.50 .
3 Ni 8c 4 Ni 8c 4.24 .
3 Ni 8c 5 Ni 8c 5.82 .
3 Ni 8c 6 Ni 8c 4.04 .
3 Ni 8c 7 Ni 8c 3.60 .
3 Ni 8c 8 Ni 8c 4.11 .
3 Ni 8c 9 As 8c 2.41 .
3 Ni 8c 10 As 8c 4.41 .
3 Ni 8c 11 As 8c 2.41 .
3 Ni 8c 12 As 8c 5.81 .
3 Ni 8c 13 As 8c 3.98 .
3 Ni 8c 14 As 8c 2.37 .
3 Ni 8c 15 As 8c 5.36 .
3 Ni 8c 16 As 8c 3.83 .
3 Ni 8c 17 As 8c 4.60 .
3 Ni 8c 18 As 8c 5.87 .
3 Ni 8c 19 As 8c 2.38 .
3 Ni 8c 20 As 8c 2.40 .
3 Ni 8c 21 As 8c 5.50 .
3 Ni 8c 22 As 8c 3.66 .
3 Ni 8c 23 As 8c 4.20 .
3 Ni 8c 24 As 8c 2.40 .
4 Ni 8c 5 Ni 8c 4.04 .
4 Ni 8c 6 Ni 8c 5.82 .
4 Ni 8c 7 Ni 8c 4.11 .
4 Ni 8c 8 Ni 8c 3.60 .
4 Ni 8c 9 As 8c 4.41 .
4 Ni 8c 10 As 8c 2.41 .
4 Ni 8c 11 As 8c 5.81 .
4 Ni 8c 12 As 8c 2.41 .
4 Ni 8c 13 As 8c 2.37 .
4 Ni 8c 14 As 8c 3.98 .
4 Ni 8c 15 As 8c 3.83 .
4 Ni 8c 16 As 8c 5.36 .
4 Ni 8c 17 As 8c 5.87 .
4 Ni 8c 18 As 8c 4.60 .
4 Ni 8c 19 As 8c 2.40 .
4 Ni 8c 20 As 8c 2.38 .
4 Ni 8c 21 As 8c 3.66 .
4 Ni 8c 22 As 8c 5.50 .
4 Ni 8c 23 As 8c 2.40 .
4 Ni 8c 24 As 8c 4.20 .
5 Ni 8c 6 Ni 8c 4.24 .
5 Ni 8c 7 Ni 8c 4.06 .
5 Ni 8c 8 Ni 8c 6.75 .
5 Ni 8c 9 As 8c 5.36 .
5 Ni 8c 10 As 8c 3.83 .
5 Ni 8c 11 As 8c 3.98 .
5 Ni 8c 12 As 8c 2.37 .
5 Ni 8c 13 As 8c 2.41 .
5 Ni 8c 14 As 8c 5.81 .
5 Ni 8c 15 As 8c 2.41 .
5 Ni 8c 16 As 8c 4.41 .
5 Ni 8c 17 As 8c 4.20 .
5 Ni 8c 18 As 8c 2.40 .
5 Ni 8c 19 As 8c 5.50 .
5 Ni 8c 20 As 8c 3.66 .
5 Ni 8c 21 As 8c 2.38 .
5 Ni 8c 22 As 8c 2.40 .
5 Ni 8c 23 As 8c 4.60 .
5 Ni 8c 24 As 8c 5.87 .
6 Ni 8c 7 Ni 8c 6.75 .
6 Ni 8c 8 Ni 8c 4.06 .
6 Ni 8c 9 As 8c 3.83 .
6 Ni 8c 10 As 8c 5.36 .
6 Ni 8c 11 As 8c 2.37 .
6 Ni 8c 12 As 8c 3.98 .
6 Ni 8c 13 As 8c 5.81 .
6 Ni 8c 14 As 8c 2.41 .
6 Ni 8c 15 As 8c 4.41 .
6 Ni 8c 16 As 8c 2.41 .
6 Ni 8c 17 As 8c 2.40 .
6 Ni 8c 18 As 8c 4.20 .
6 Ni 8c 19 As 8c 3.66 .
6 Ni 8c 20 As 8c 5.50 .
6 Ni 8c 21 As 8c 2.40 .
6 Ni 8c 22 As 8c 2.38 .
6 Ni 8c 23 As 8c 5.87 .
6 Ni 8c 24 As 8c 4.60 .
7 Ni 8c 8 Ni 8c 4.24 .
7 Ni 8c 9 As 8c 3.98 .
7 Ni 8c 10 As 8c 2.37 .
7 Ni 8c 11 As 8c 5.36 .
7 Ni 8c 12 As 8c 3.83 .
7 Ni 8c 13 As 8c 2.41 .
7 Ni 8c 14 As 8c 4.41 .
7 Ni 8c 15 As 8c 2.41 .
7 Ni 8c 16 As 8c 5.81 .
7 Ni 8c 17 As 8c 5.50 .
7 Ni 8c 18 As 8c 3.66 .
7 Ni 8c 19 As 8c 4.20 .
7 Ni 8c 20 As 8c 2.40 .
7 Ni 8c 21 As 8c 4.60 .
7 Ni 8c 22 As 8c 5.87 .
7 Ni 8c 23 As 8c 2.38 .
7 Ni 8c 24 As 8c 2.40 .
8 Ni 8c 9 As 8c 2.37 .
8 Ni 8c 10 As 8c 3.98 .
8 Ni 8c 11 As 8c 3.83 .
8 Ni 8c 12 As 8c 5.36 .
8 Ni 8c 13 As 8c 4.41 .
8 Ni 8c 14 As 8c 2.41 .
8 Ni 8c 15 As 8c 5.81 .
8 Ni 8c 16 As 8c 2.41 .
8 Ni 8c 17 As 8c 3.66 .
8 Ni 8c 18 As 8c 5.50 .
8 Ni 8c 19 As 8c 2.40 .
8 Ni 8c 20 As 8c 4.20 .
8 Ni 8c 21 As 8c 5.87 .
8 Ni 8c 22 As 8c 4.60 .
8 Ni 8c 23 As 8c 2.40 .
8 Ni 8c 24 As 8c 2.38 .
9 As 8c 10 As 8c 5.60 .
9 As 8c 11 As 8c 3.62 .
9 As 8c 12 As 8c 5.98 .
9 As 8c 13 As 8c 4.46 .
9 As 8c 14 As 8c 3.30 .
9 As 8c 15 As 8c 6.20 .
9 As 8c 16 As 8c 3.31 .
9 As 8c 17 As 8c 3.54 .
9 As 8c 18 As 8c 4.77 .
9 As 8c 19 As 8c 3.43 .
9 As 8c 20 As 8c 3.58 .
9 As 8c 21 As 8c 5.69 .
9 As 8c 22 As 8c 3.21 .
9 As 8c 23 As 8c 3.31 .
9 As 8c 24 As 8c 2.49 .
10 As 8c 11 As 8c 5.98 .
10 As 8c 12 As 8c 3.62 .
10 As 8c 13 As 8c 3.30 .
10 As 8c 14 As 8c 4.46 .
10 As 8c 15 As 8c 3.31 .
10 As 8c 16 As 8c 6.20 .
10 As 8c 17 As 8c 4.77 .
10 As 8c 18 As 8c 3.54 .
10 As 8c 19 As 8c 3.58 .
10 As 8c 20 As 8c 3.43 .
10 As 8c 21 As 8c 3.21 .
10 As 8c 22 As 8c 5.69 .
10 As 8c 23 As 8c 2.49 .
10 As 8c 24 As 8c 3.31 .
11 As 8c 12 As 8c 5.60 .
11 As 8c 13 As 8c 6.20 .
11 As 8c 14 As 8c 3.31 .
11 As 8c 15 As 8c 4.46 .
11 As 8c 16 As 8c 3.30 .
11 As 8c 17 As 8c 3.43 .
11 As 8c 18 As 8c 3.58 .
11 As 8c 19 As 8c 3.54 .
11 As 8c 20 As 8c 4.77 .
11 As 8c 21 As 8c 3.31 .
11 As 8c 22 As 8c 2.49 .
11 As 8c 23 As 8c 5.69 .
11 As 8c 24 As 8c 3.21 .
12 As 8c 13 As 8c 3.31 .
12 As 8c 14 As 8c 6.20 .
12 As 8c 15 As 8c 3.30 .
12 As 8c 16 As 8c 4.46 .
12 As 8c 17 As 8c 3.58 .
12 As 8c 18 As 8c 3.43 .
12 As 8c 19 As 8c 4.77 .
12 As 8c 20 As 8c 3.54 .
12 As 8c 21 As 8c 2.49 .
12 As 8c 22 As 8c 3.31 .
12 As 8c 23 As 8c 3.21 .
12 As 8c 24 As 8c 5.69 .
13 As 8c 14 As 8c 5.60 .
13 As 8c 15 As 8c 3.62 .
13 As 8c 16 As 8c 5.98 .
13 As 8c 17 As 8c 5.69 .
13 As 8c 18 As 8c 3.21 .
13 As 8c 19 As 8c 3.31 .
13 As 8c 20 As 8c 2.49 .
13 As 8c 21 As 8c 3.54 .
13 As 8c 22 As 8c 4.77 .
13 As 8c 23 As 8c 3.43 .
13 As 8c 24 As 8c 3.58 .
14 As 8c 15 As 8c 5.98 .
14 As 8c 16 As 8c 3.62 .
14 As 8c 17 As 8c 3.21 .
14 As 8c 18 As 8c 5.69 .
14 As 8c 19 As 8c 2.49 .
14 As 8c 20 As 8c 3.31 .
14 As 8c 21 As 8c 4.77 .
14 As 8c 22 As 8c 3.54 .
14 As 8c 23 As 8c 3.58 .
14 As 8c 24 As 8c 3.43 .
15 As 8c 16 As 8c 5.60 .
15 As 8c 17 As 8c 3.31 .
15 As 8c 18 As 8c 2.49 .
15 As 8c 19 As 8c 5.69 .
15 As 8c 20 As 8c 3.21 .
15 As 8c 21 As 8c 3.43 .
15 As 8c 22 As 8c 3.58 .
15 As 8c 23 As 8c 3.54 .
15 As 8c 24 As 8c 4.77 .
16 As 8c 17 As 8c 2.49 .
16 As 8c 18 As 8c 3.31 .
16 As 8c 19 As 8c 3.21 .
16 As 8c 20 As 8c 5.69 .
16 As 8c 21 As 8c 3.58 .
16 As 8c 22 As 8c 3.43 .
16 As 8c 23 As 8c 4.77 .
16 As 8c 24 As 8c 3.54 .
17 As 8c 18 As 8c 3.38 .
17 As 8c 19 As 8c 5.35 .
17 As 8c 20 As 8c 6.32 .
17 As 8c 21 As 8c 3.17 .
17 As 8c 22 As 8c 3.22 .
17 As 8c 23 As 8c 5.80 .
17 As 8c 24 As 8c 5.09 .
18 As 8c 19 As 8c 6.32 .
18 As 8c 20 As 8c 5.35 .
18 As 8c 21 As 8c 3.22 .
18 As 8c 22 As 8c 3.17 .
18 As 8c 23 As 8c 5.09 .
18 As 8c 24 As 8c 5.80 .
19 As 8c 20 As 8c 3.38 .
19 As 8c 21 As 8c 5.80 .
19 As 8c 22 As 8c 5.09 .
19 As 8c 23 As 8c 3.17 .
19 As 8c 24 As 8c 3.22 .
20 As 8c 21 As 8c 5.09 .
20 As 8c 22 As 8c 5.80 .
20 As 8c 23 As 8c 3.22 .
20 As 8c 24 As 8c 3.17 .
21 As 8c 22 As 8c 3.38 .
21 As 8c 23 As 8c 5.35 .
21 As 8c 24 As 8c 6.32 .
22 As 8c 23 As 8c 6.32 .
22 As 8c 24 As 8c 5.35 .
23 As 8c 24 As 8c 3.38 .
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-505510
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