Material:

NiSe

ID:

MMD-1547

Explore database:

Compounds with the same formula: NiSe (3 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

NiSe

The number of formula units per unit cell

9

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

10.0013

b (Å)

10.0013

c (Å)

3.3350

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

288.893

Density (g/cm3)

7.121

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-278.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: NiSe

3 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 9b 0.248021 0.751979 0.759565 0.00 . .
2 Ni 9b 0.914688 0.829375 0.092899 0.00 . .
3 Ni 9b 0.503958 0.751979 0.759565 0.00 . .
4 Ni 9b 0.914688 0.085312 0.092899 0.00 . .
5 Ni 9b 0.581354 0.162709 0.426232 0.00 . .
6 Ni 9b 0.170625 0.085312 0.092899 0.00 . .
7 Ni 9b 0.581354 0.418646 0.426232 0.00 . .
8 Ni 9b 0.248021 0.496042 0.759565 0.00 . .
9 Ni 9b 0.837291 0.418646 0.426232 0.00 . .
10 Se 9b 0.113263 0.886737 0.611101 0.00 . .
11 Se 9b 0.779930 0.559860 0.944435 0.00 . .
12 Se 9b 0.773473 0.886737 0.611101 0.00 . .
13 Se 9b 0.779930 0.220070 0.944435 0.00 . .
14 Se 9b 0.446597 0.893194 0.277768 0.00 . .
15 Se 9b 0.440140 0.220070 0.944435 0.00 . .
16 Se 9b 0.446597 0.553403 0.277768 0.00 . .
17 Se 9b 0.113263 0.226527 0.611101 0.00 . .
18 Se 9b 0.106806 0.553403 0.277768 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 9b 2 Ni 9b 3.94 .
1 Ni 9b 3 Ni 9b 2.56 .
1 Ni 9b 4 Ni 9b 5.88 .
1 Ni 9b 5 Ni 9b 3.94 .
1 Ni 9b 6 Ni 9b 3.94 .
1 Ni 9b 7 Ni 9b 5.88 .
1 Ni 9b 8 Ni 9b 2.56 .
1 Ni 9b 9 Ni 9b 3.94 .
1 Ni 9b 10 Se 9b 2.39 .
1 Ni 9b 11 Se 9b 4.12 .
1 Ni 9b 12 Se 9b 4.75 .
1 Ni 9b 13 Se 9b 5.07 .
1 Ni 9b 14 Se 9b 2.39 .
1 Ni 9b 15 Se 9b 4.12 .
1 Ni 9b 16 Se 9b 3.80 .
1 Ni 9b 17 Se 9b 4.75 .
1 Ni 9b 18 Se 9b 2.39 .
2 Ni 9b 3 Ni 9b 3.94 .
2 Ni 9b 4 Ni 9b 2.56 .
2 Ni 9b 5 Ni 9b 5.88 .
2 Ni 9b 6 Ni 9b 2.56 .
2 Ni 9b 7 Ni 9b 3.94 .
2 Ni 9b 8 Ni 9b 5.88 .
2 Ni 9b 9 Ni 9b 3.94 .
2 Ni 9b 10 Se 9b 2.39 .
2 Ni 9b 11 Se 9b 2.39 .
2 Ni 9b 12 Se 9b 2.39 .
2 Ni 9b 13 Se 9b 4.75 .
2 Ni 9b 14 Se 9b 5.07 .
2 Ni 9b 15 Se 9b 4.75 .
2 Ni 9b 16 Se 9b 4.12 .
2 Ni 9b 17 Se 9b 3.80 .
2 Ni 9b 18 Se 9b 4.12 .
3 Ni 9b 4 Ni 9b 3.94 .
3 Ni 9b 5 Ni 9b 3.94 .
3 Ni 9b 6 Ni 9b 5.88 .
3 Ni 9b 7 Ni 9b 3.94 .
3 Ni 9b 8 Ni 9b 2.56 .
3 Ni 9b 9 Ni 9b 5.88 .
3 Ni 9b 10 Se 9b 4.75 .
3 Ni 9b 11 Se 9b 4.12 .
3 Ni 9b 12 Se 9b 2.39 .
3 Ni 9b 13 Se 9b 4.12 .
3 Ni 9b 14 Se 9b 2.39 .
3 Ni 9b 15 Se 9b 5.07 .
3 Ni 9b 16 Se 9b 2.39 .
3 Ni 9b 17 Se 9b 4.75 .
3 Ni 9b 18 Se 9b 3.80 .
4 Ni 9b 5 Ni 9b 3.94 .
4 Ni 9b 6 Ni 9b 2.56 .
4 Ni 9b 7 Ni 9b 5.88 .
4 Ni 9b 8 Ni 9b 3.94 .
4 Ni 9b 9 Ni 9b 3.94 .
4 Ni 9b 10 Se 9b 3.80 .
4 Ni 9b 11 Se 9b 4.75 .
4 Ni 9b 12 Se 9b 2.39 .
4 Ni 9b 13 Se 9b 2.39 .
4 Ni 9b 14 Se 9b 4.12 .
4 Ni 9b 15 Se 9b 4.75 .
4 Ni 9b 16 Se 9b 5.07 .
4 Ni 9b 17 Se 9b 2.39 .
4 Ni 9b 18 Se 9b 4.12 .
5 Ni 9b 6 Ni 9b 3.94 .
5 Ni 9b 7 Ni 9b 2.56 .
5 Ni 9b 8 Ni 9b 5.88 .
5 Ni 9b 9 Ni 9b 2.56 .
5 Ni 9b 10 Se 9b 4.12 .
5 Ni 9b 11 Se 9b 3.80 .
5 Ni 9b 12 Se 9b 4.12 .
5 Ni 9b 13 Se 9b 2.39 .
5 Ni 9b 14 Se 9b 2.39 .
5 Ni 9b 15 Se 9b 2.39 .
5 Ni 9b 16 Se 9b 4.75 .
5 Ni 9b 17 Se 9b 5.07 .
5 Ni 9b 18 Se 9b 4.75 .
6 Ni 9b 7 Ni 9b 3.94 .
6 Ni 9b 8 Ni 9b 3.94 .
6 Ni 9b 9 Ni 9b 5.88 .
6 Ni 9b 10 Se 9b 2.39 .
6 Ni 9b 11 Se 9b 4.75 .
6 Ni 9b 12 Se 9b 3.80 .
6 Ni 9b 13 Se 9b 4.75 .
6 Ni 9b 14 Se 9b 4.12 .
6 Ni 9b 15 Se 9b 2.39 .
6 Ni 9b 16 Se 9b 4.12 .
6 Ni 9b 17 Se 9b 2.39 .
6 Ni 9b 18 Se 9b 5.07 .
7 Ni 9b 8 Ni 9b 3.94 .
7 Ni 9b 9 Ni 9b 2.56 .
7 Ni 9b 10 Se 9b 5.07 .
7 Ni 9b 11 Se 9b 2.39 .
7 Ni 9b 12 Se 9b 4.12 .
7 Ni 9b 13 Se 9b 3.80 .
7 Ni 9b 14 Se 9b 4.75 .
7 Ni 9b 15 Se 9b 2.39 .
7 Ni 9b 16 Se 9b 2.39 .
7 Ni 9b 17 Se 9b 4.12 .
7 Ni 9b 18 Se 9b 4.75 .
8 Ni 9b 9 Ni 9b 3.94 .
8 Ni 9b 10 Se 9b 4.75 .
8 Ni 9b 11 Se 9b 5.07 .
8 Ni 9b 12 Se 9b 4.75 .
8 Ni 9b 13 Se 9b 4.12 .
8 Ni 9b 14 Se 9b 3.80 .
8 Ni 9b 15 Se 9b 4.12 .
8 Ni 9b 16 Se 9b 2.39 .
8 Ni 9b 17 Se 9b 2.39 .
8 Ni 9b 18 Se 9b 2.39 .
9 Ni 9b 10 Se 9b 4.12 .
9 Ni 9b 11 Se 9b 2.39 .
9 Ni 9b 12 Se 9b 5.07 .
9 Ni 9b 13 Se 9b 2.39 .
9 Ni 9b 14 Se 9b 4.75 .
9 Ni 9b 15 Se 9b 3.80 .
9 Ni 9b 16 Se 9b 4.75 .
9 Ni 9b 17 Se 9b 4.12 .
9 Ni 9b 18 Se 9b 2.39 .
10 Se 9b 11 Se 9b 3.48 .
10 Se 9b 12 Se 9b 3.40 .
10 Se 9b 13 Se 9b 5.88 .
10 Se 9b 14 Se 9b 3.48 .
10 Se 9b 15 Se 9b 3.48 .
10 Se 9b 16 Se 9b 5.88 .
10 Se 9b 17 Se 9b 3.40 .
10 Se 9b 18 Se 9b 3.48 .
11 Se 9b 12 Se 9b 3.48 .
11 Se 9b 13 Se 9b 3.40 .
11 Se 9b 14 Se 9b 5.88 .
11 Se 9b 15 Se 9b 3.40 .
11 Se 9b 16 Se 9b 3.48 .
11 Se 9b 17 Se 9b 5.88 .
11 Se 9b 18 Se 9b 3.48 .
12 Se 9b 13 Se 9b 3.48 .
12 Se 9b 14 Se 9b 3.48 .
12 Se 9b 15 Se 9b 5.88 .
12 Se 9b 16 Se 9b 3.48 .
12 Se 9b 17 Se 9b 3.40 .
12 Se 9b 18 Se 9b 5.88 .
13 Se 9b 14 Se 9b 3.48 .
13 Se 9b 15 Se 9b 3.40 .
13 Se 9b 16 Se 9b 5.88 .
13 Se 9b 17 Se 9b 3.48 .
13 Se 9b 18 Se 9b 3.48 .
14 Se 9b 15 Se 9b 3.48 .
14 Se 9b 16 Se 9b 3.40 .
14 Se 9b 17 Se 9b 5.88 .
14 Se 9b 18 Se 9b 3.40 .
15 Se 9b 16 Se 9b 3.48 .
15 Se 9b 17 Se 9b 3.48 .
15 Se 9b 18 Se 9b 5.88 .
16 Se 9b 17 Se 9b 3.48 .
16 Se 9b 18 Se 9b 3.40 .
17 Se 9b 18 Se 9b 3.48 .
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-15651
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