Material:

Ni3Se4

ID:

MMD-1610

Explore database:

Compounds with the same formula: Ni3Se4 (2 entries found)
Compounds with the same elements: Ni-Se (11 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Ni3Se4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

11.9414

b (Å)

3.6740

c (Å)

6.1968

α (deg.)

90.000

β (deg.)

120.449

γ (deg.)

90.000

Volume (Å3)

234.374

Density (g/cm3)

6.971

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-274.3 meV/atom

Formation energy above hull

29.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni3Se4

2 entries found

Compounds with the same elements: Ni-Se

11 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 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Ni 2a 0.259865 0.000000 0.279176 0.00 . .
3 Ni 4i 0.240135 0.500000 0.720824 0.00 . .
4 Ni 4i 0.500000 0.500000 -0.000000 -0.00 . .
5 Ni 4i 0.759865 0.500000 0.279176 0.00 . .
6 Ni 4i 0.740135 0.000000 0.720824 0.00 . .
7 Se 4i 0.118369 0.000000 0.457861 0.00 . .
8 Se 4i 0.381631 0.500000 0.542139 0.00 . .
9 Se 4i 0.135512 0.500000 0.977209 0.00 . .
10 Se 4i 0.364488 0.000000 0.022791 0.00 . .
11 Se 4i 0.618369 0.500000 0.457861 0.00 . .
12 Se 4i 0.881631 0.000000 0.542139 0.00 . .
13 Se 4i 0.635512 0.000000 0.977209 0.00 . .
14 Se 4i 0.864488 0.500000 0.022791 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 2a 2 Ni 2a 2.68 .
1 Ni 2a 3 Ni 4i 4.31 .
1 Ni 2a 4 Ni 4i 6.25 .
1 Ni 2a 5 Ni 4i 4.31 .
1 Ni 2a 6 Ni 4i 2.68 .
1 Ni 2a 7 Se 4i 2.45 .
1 Ni 2a 8 Se 4i 4.46 .
1 Ni 2a 9 Se 4i 2.50 .
1 Ni 2a 10 Se 4i 4.28 .
1 Ni 2a 11 Se 4i 4.46 .
1 Ni 2a 12 Se 4i 2.45 .
1 Ni 2a 13 Se 4i 4.28 .
1 Ni 2a 14 Se 4i 2.50 .
2 Ni 2a 3 Ni 4i 3.40 .
2 Ni 2a 4 Ni 4i 4.31 .
2 Ni 2a 5 Ni 4i 6.25 .
2 Ni 2a 6 Ni 4i 4.95 .
2 Ni 2a 7 Se 4i 2.44 .
2 Ni 2a 8 Se 4i 2.40 .
2 Ni 2a 9 Se 4i 2.50 .
2 Ni 2a 10 Se 4i 2.47 .
2 Ni 2a 11 Se 4i 4.26 .
2 Ni 2a 12 Se 4i 4.51 .
2 Ni 2a 13 Se 4i 4.38 .
2 Ni 2a 14 Se 4i 4.54 .
3 Ni 4i 4 Ni 4i 2.68 .
3 Ni 4i 5 Ni 4i 4.95 .
3 Ni 4i 6 Ni 4i 6.25 .
3 Ni 4i 7 Se 4i 2.40 .
3 Ni 4i 8 Se 4i 2.44 .
3 Ni 4i 9 Se 4i 2.47 .
3 Ni 4i 10 Se 4i 2.50 .
3 Ni 4i 11 Se 4i 4.51 .
3 Ni 4i 12 Se 4i 4.26 .
3 Ni 4i 13 Se 4i 4.54 .
3 Ni 4i 14 Se 4i 4.38 .
4 Ni 4i 5 Ni 4i 2.68 .
4 Ni 4i 6 Ni 4i 4.31 .
4 Ni 4i 7 Se 4i 4.46 .
4 Ni 4i 8 Se 4i 2.45 .
4 Ni 4i 9 Se 4i 4.28 .
4 Ni 4i 10 Se 4i 2.50 .
4 Ni 4i 11 Se 4i 2.45 .
4 Ni 4i 12 Se 4i 4.46 .
4 Ni 4i 13 Se 4i 2.50 .
4 Ni 4i 14 Se 4i 4.28 .
5 Ni 4i 6 Ni 4i 3.40 .
5 Ni 4i 7 Se 4i 4.26 .
5 Ni 4i 8 Se 4i 4.51 .
5 Ni 4i 9 Se 4i 4.38 .
5 Ni 4i 10 Se 4i 4.54 .
5 Ni 4i 11 Se 4i 2.44 .
5 Ni 4i 12 Se 4i 2.40 .
5 Ni 4i 13 Se 4i 2.50 .
5 Ni 4i 14 Se 4i 2.47 .
6 Ni 4i 7 Se 4i 4.51 .
6 Ni 4i 8 Se 4i 4.26 .
6 Ni 4i 9 Se 4i 4.54 .
6 Ni 4i 10 Se 4i 4.38 .
6 Ni 4i 11 Se 4i 2.40 .
6 Ni 4i 12 Se 4i 2.44 .
6 Ni 4i 13 Se 4i 2.47 .
6 Ni 4i 14 Se 4i 2.50 .
7 Se 4i 8 Se 4i 3.44 .
7 Se 4i 9 Se 4i 3.59 .
7 Se 4i 10 Se 4i 3.23 .
7 Se 4i 11 Se 4i 6.25 .
7 Se 4i 12 Se 4i 3.12 .
7 Se 4i 13 Se 4i 4.97 .
7 Se 4i 14 Se 4i 3.40 .
8 Se 4i 9 Se 4i 3.23 .
8 Se 4i 10 Se 4i 3.59 .
8 Se 4i 11 Se 4i 3.12 .
8 Se 4i 12 Se 4i 6.25 .
8 Se 4i 13 Se 4i 3.40 .
8 Se 4i 14 Se 4i 4.97 .
9 Se 4i 10 Se 4i 3.19 .
9 Se 4i 11 Se 4i 4.97 .
9 Se 4i 12 Se 4i 3.40 .
9 Se 4i 13 Se 4i 6.25 .
9 Se 4i 14 Se 4i 3.39 .
10 Se 4i 11 Se 4i 3.40 .
10 Se 4i 12 Se 4i 4.97 .
10 Se 4i 13 Se 4i 3.39 .
10 Se 4i 14 Se 4i 6.25 .
11 Se 4i 12 Se 4i 3.44 .
11 Se 4i 13 Se 4i 3.59 .
11 Se 4i 14 Se 4i 3.23 .
12 Se 4i 13 Se 4i 3.23 .
12 Se 4i 14 Se 4i 3.59 .
13 Se 4i 14 Se 4i 3.19 .
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-573
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