Material:

Ni3Se2

ID:

MMD-1559

Explore database:

Compounds with the same formula: Ni3Se2 (1 entry 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

trigonal

Space group number

155

Hermann-Mauguin

R32

Hall

R 3 2"

Point group

32

Structure data:

Normalized formula

Ni3Se2

The number of formula units per unit cell

3

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.0263

b (Å)

6.0263

c (Å)

7.2418

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

227.764

Density (g/cm3)

7.305

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-250.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ni3Se2

1 entry 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 9d 0.914662 0.333333 0.333333 0.00 . .
2 Ni 9d 0.666667 0.581329 0.333333 0.00 . .
3 Ni 9d 0.418671 0.085338 0.333333 0.00 . .
4 Ni 9d 0.581329 0.666667 0.666667 0.00 . .
5 Ni 9d 0.333333 0.914662 0.666667 0.00 . .
6 Ni 9d 0.085338 0.418671 0.666667 0.00 . .
7 Ni 9d 0.247996 0.000000 0.000000 0.00 . .
8 Ni 9d 0.000000 0.247996 0.000000 0.00 . .
9 Ni 9d 0.752004 0.752004 0.000000 0.00 . .
10 Se 6c 0.000000 0.000000 0.258308 0.00 . .
11 Se 6c 0.000000 0.000000 0.741692 0.00 . .
12 Se 6c 0.666667 0.333333 0.591641 0.00 . .
13 Se 6c 0.666667 0.333333 0.075025 0.00 . .
14 Se 6c 0.333333 0.666667 0.924975 0.00 . .
15 Se 6c 0.333333 0.666667 0.408359 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 9d 2 Ni 9d 2.59 .
1 Ni 9d 3 Ni 9d 2.59 .
1 Ni 9d 4 Ni 9d 4.23 .
1 Ni 9d 5 Ni 9d 3.95 .
1 Ni 9d 6 Ni 9d 2.57 .
1 Ni 9d 7 Ni 9d 4.23 .
1 Ni 9d 8 Ni 9d 2.57 .
1 Ni 9d 9 Ni 9d 3.95 .
1 Ni 9d 10 Se 6c 2.37 .
1 Ni 9d 11 Se 6c 3.75 .
1 Ni 9d 12 Se 6c 2.39 .
1 Ni 9d 13 Se 6c 2.39 .
1 Ni 9d 14 Se 6c 3.75 .
1 Ni 9d 15 Se 6c 2.37 .
2 Ni 9d 3 Ni 9d 2.59 .
2 Ni 9d 4 Ni 9d 2.57 .
2 Ni 9d 5 Ni 9d 4.23 .
2 Ni 9d 6 Ni 9d 3.95 .
2 Ni 9d 7 Ni 9d 3.95 .
2 Ni 9d 8 Ni 9d 4.23 .
2 Ni 9d 9 Ni 9d 2.57 .
2 Ni 9d 10 Se 6c 2.37 .
2 Ni 9d 11 Se 6c 3.75 .
2 Ni 9d 12 Se 6c 2.39 .
2 Ni 9d 13 Se 6c 2.39 .
2 Ni 9d 14 Se 6c 3.75 .
2 Ni 9d 15 Se 6c 2.37 .
3 Ni 9d 4 Ni 9d 3.95 .
3 Ni 9d 5 Ni 9d 2.57 .
3 Ni 9d 6 Ni 9d 4.23 .
3 Ni 9d 7 Ni 9d 2.57 .
3 Ni 9d 8 Ni 9d 3.95 .
3 Ni 9d 9 Ni 9d 4.23 .
3 Ni 9d 10 Se 6c 2.37 .
3 Ni 9d 11 Se 6c 3.75 .
3 Ni 9d 12 Se 6c 2.39 .
3 Ni 9d 13 Se 6c 2.39 .
3 Ni 9d 14 Se 6c 3.75 .
3 Ni 9d 15 Se 6c 2.37 .
4 Ni 9d 5 Ni 9d 2.59 .
4 Ni 9d 6 Ni 9d 2.59 .
4 Ni 9d 7 Ni 9d 4.23 .
4 Ni 9d 8 Ni 9d 3.95 .
4 Ni 9d 9 Ni 9d 2.57 .
4 Ni 9d 10 Se 6c 3.75 .
4 Ni 9d 11 Se 6c 2.37 .
4 Ni 9d 12 Se 6c 2.37 .
4 Ni 9d 13 Se 6c 3.75 .
4 Ni 9d 14 Se 6c 2.39 .
4 Ni 9d 15 Se 6c 2.39 .
5 Ni 9d 6 Ni 9d 2.59 .
5 Ni 9d 7 Ni 9d 2.57 .
5 Ni 9d 8 Ni 9d 4.23 .
5 Ni 9d 9 Ni 9d 3.95 .
5 Ni 9d 10 Se 6c 3.75 .
5 Ni 9d 11 Se 6c 2.37 .
5 Ni 9d 12 Se 6c 2.37 .
5 Ni 9d 13 Se 6c 3.75 .
5 Ni 9d 14 Se 6c 2.39 .
5 Ni 9d 15 Se 6c 2.39 .
6 Ni 9d 7 Ni 9d 3.95 .
6 Ni 9d 8 Ni 9d 2.57 .
6 Ni 9d 9 Ni 9d 4.23 .
6 Ni 9d 10 Se 6c 3.75 .
6 Ni 9d 11 Se 6c 2.37 .
6 Ni 9d 12 Se 6c 2.37 .
6 Ni 9d 13 Se 6c 3.75 .
6 Ni 9d 14 Se 6c 2.39 .
6 Ni 9d 15 Se 6c 2.39 .
7 Ni 9d 8 Ni 9d 2.59 .
7 Ni 9d 9 Ni 9d 2.59 .
7 Ni 9d 10 Se 6c 2.39 .
7 Ni 9d 11 Se 6c 2.39 .
7 Ni 9d 12 Se 6c 3.75 .
7 Ni 9d 13 Se 6c 2.37 .
7 Ni 9d 14 Se 6c 2.37 .
7 Ni 9d 15 Se 6c 3.75 .
8 Ni 9d 9 Ni 9d 2.59 .
8 Ni 9d 10 Se 6c 2.39 .
8 Ni 9d 11 Se 6c 2.39 .
8 Ni 9d 12 Se 6c 3.75 .
8 Ni 9d 13 Se 6c 2.37 .
8 Ni 9d 14 Se 6c 2.37 .
8 Ni 9d 15 Se 6c 3.75 .
9 Ni 9d 10 Se 6c 2.39 .
9 Ni 9d 11 Se 6c 2.39 .
9 Ni 9d 12 Se 6c 3.75 .
9 Ni 9d 13 Se 6c 2.37 .
9 Ni 9d 14 Se 6c 2.37 .
9 Ni 9d 15 Se 6c 3.75 .
10 Se 6c 11 Se 6c 3.50 .
10 Se 6c 12 Se 6c 4.23 .
10 Se 6c 13 Se 6c 3.72 .
10 Se 6c 14 Se 6c 4.23 .
10 Se 6c 15 Se 6c 3.65 .
11 Se 6c 12 Se 6c 3.65 .
11 Se 6c 13 Se 6c 4.23 .
11 Se 6c 14 Se 6c 3.72 .
11 Se 6c 15 Se 6c 4.23 .
12 Se 6c 13 Se 6c 3.50 .
12 Se 6c 14 Se 6c 4.23 .
12 Se 6c 15 Se 6c 3.72 .
13 Se 6c 14 Se 6c 3.65 .
13 Se 6c 15 Se 6c 4.23 .
14 Se 6c 15 Se 6c 3.50 .
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-2056
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