Material:

NiAsSe

ID:

MMD-3117

Explore database:

Compounds with the same formula: NiAsSe (1 entry found)
Compounds with the same elements: Ni-As-Se (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

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

NiAsSe

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)

5.8707

b (Å)

5.8707

c (Å)

5.8707

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

202.330

Density (g/cm3)

6.978

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-286.1 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: NiAsSe

1 entry found

Compounds with the same elements: Ni-As-Se

1 entry found

Binary compounds in Ni-As system

9 entries found

Binary compounds in Ni-Se system

11 entries found

Binary compounds in As-Se system

No 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 4a 0.003287 0.003287 0.003287 0.00 . .
2 Ni 4a 0.496713 0.996713 0.503287 0.00 . .
3 Ni 4a 0.503287 0.496713 0.996713 0.00 . .
4 Ni 4a 0.996713 0.503287 0.496713 0.00 . .
5 As 4a 0.623501 0.623501 0.623501 -0.00 . .
6 As 4a 0.876499 0.376499 0.123501 -0.00 . .
7 As 4a 0.123501 0.876499 0.376499 -0.00 . .
8 As 4a 0.376499 0.123501 0.876499 -0.00 . .
9 Se 4a 0.378225 0.378225 0.378225 0.00 . .
10 Se 4a 0.121775 0.621775 0.878225 0.00 . .
11 Se 4a 0.878225 0.121775 0.621775 0.00 . .
12 Se 4a 0.621775 0.878225 0.121775 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 4a 2 Ni 4a 4.12 .
1 Ni 4a 3 Ni 4a 4.12 .
1 Ni 4a 4 Ni 4a 4.12 .
1 Ni 4a 5 As 4a 3.86 .
1 Ni 4a 6 As 4a 2.42 .
1 Ni 4a 7 As 4a 2.42 .
1 Ni 4a 8 As 4a 2.42 .
1 Ni 4a 9 Se 4a 3.81 .
1 Ni 4a 10 Se 4a 2.46 .
1 Ni 4a 11 Se 4a 2.46 .
1 Ni 4a 12 Se 4a 2.46 .
2 Ni 4a 3 Ni 4a 4.12 .
2 Ni 4a 4 Ni 4a 4.12 .
2 Ni 4a 5 As 4a 2.42 .
2 Ni 4a 6 As 4a 3.86 .
2 Ni 4a 7 As 4a 2.42 .
2 Ni 4a 8 As 4a 2.42 .
2 Ni 4a 9 Se 4a 2.46 .
2 Ni 4a 10 Se 4a 3.81 .
2 Ni 4a 11 Se 4a 2.46 .
2 Ni 4a 12 Se 4a 2.46 .
3 Ni 4a 4 Ni 4a 4.12 .
3 Ni 4a 5 As 4a 2.42 .
3 Ni 4a 6 As 4a 2.42 .
3 Ni 4a 7 As 4a 3.86 .
3 Ni 4a 8 As 4a 2.42 .
3 Ni 4a 9 Se 4a 2.46 .
3 Ni 4a 10 Se 4a 2.46 .
3 Ni 4a 11 Se 4a 3.81 .
3 Ni 4a 12 Se 4a 2.46 .
4 Ni 4a 5 As 4a 2.42 .
4 Ni 4a 6 As 4a 2.42 .
4 Ni 4a 7 As 4a 2.42 .
4 Ni 4a 8 As 4a 3.86 .
4 Ni 4a 9 Se 4a 2.46 .
4 Ni 4a 10 Se 4a 2.46 .
4 Ni 4a 11 Se 4a 2.46 .
4 Ni 4a 12 Se 4a 3.81 .
5 As 4a 6 As 4a 3.60 .
5 As 4a 7 As 4a 3.60 .
5 As 4a 8 As 4a 3.60 .
5 As 4a 9 Se 4a 2.49 .
5 As 4a 10 Se 4a 3.29 .
5 As 4a 11 Se 4a 3.29 .
5 As 4a 12 Se 4a 3.29 .
6 As 4a 7 As 4a 3.60 .
6 As 4a 8 As 4a 3.60 .
6 As 4a 9 Se 4a 3.29 .
6 As 4a 10 Se 4a 2.49 .
6 As 4a 11 Se 4a 3.29 .
6 As 4a 12 Se 4a 3.29 .
7 As 4a 8 As 4a 3.60 .
7 As 4a 9 Se 4a 3.29 .
7 As 4a 10 Se 4a 3.29 .
7 As 4a 11 Se 4a 2.49 .
7 As 4a 12 Se 4a 3.29 .
8 As 4a 9 Se 4a 3.29 .
8 As 4a 10 Se 4a 3.29 .
8 As 4a 11 Se 4a 3.29 .
8 As 4a 12 Se 4a 2.49 .
9 Se 4a 10 Se 4a 3.60 .
9 Se 4a 11 Se 4a 3.60 .
9 Se 4a 12 Se 4a 3.60 .
10 Se 4a 11 Se 4a 3.60 .
10 Se 4a 12 Se 4a 3.60 .
11 Se 4a 12 Se 4a 3.60 .
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-10846
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