Material:

Co(NiSe2)2

ID:

MMD-2657

Explore database:

Compounds with the same formula: Co(NiSe2)2 (2 entries found)
Compounds with the same elements: Co-Ni-Se (5 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

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Co(NiSe2)2

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

7

Structure search

MP

Lattice parameters:

a (Å)

11.9908

b (Å)

3.6315

c (Å)

6.1646

α (deg.)

90.000

β (deg.)

120.105

γ (deg.)

90.000

Volume (Å3)

232.229

Density (g/cm3)

7.038

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-277.7 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Co(NiSe2)2

2 entries found

Compounds with the same elements: Co-Ni-Se

5 entries found

Binary compounds in Co-Ni system

8 entries found

Binary compounds in Co-Se system

11 entries found

Binary compounds in Ni-Se system

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 Co 2a 0.240086 0.500000 0.721420 0.00 . .
2 Co 2a 0.740086 0.000000 0.721420 0.00 . .
3 Ni 2a 0.002001 0.000000 0.997559 -0.00 . .
4 Ni 2a 0.259694 0.000000 0.277729 0.00 . .
5 Ni 2a 0.502001 0.500000 0.997559 -0.00 . .
6 Ni 2a 0.759694 0.500000 0.277729 0.00 . .
7 Se 2a 0.376650 0.500000 0.546233 -0.00 . .
8 Se 2a 0.122232 0.000000 0.464028 -0.00 . .
9 Se 2a 0.135785 0.500000 0.973735 -0.00 . .
10 Se 2a 0.363552 0.000000 0.019295 -0.00 . .
11 Se 2a 0.876650 0.000000 0.546233 -0.00 . .
12 Se 2a 0.622232 0.500000 0.464028 -0.00 . .
13 Se 2a 0.635785 0.000000 0.973735 -0.00 . .
14 Se 2a 0.863552 0.500000 0.019295 -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 Co 2a 2 Co 2a 6.26 .
1 Co 2a 3 Ni 2a 4.31 .
1 Co 2a 4 Ni 2a 3.39 .
1 Co 2a 5 Ni 2a 2.72 .
1 Co 2a 6 Ni 2a 4.99 .
1 Co 2a 7 Se 2a 2.37 .
1 Co 2a 8 Se 2a 2.36 .
1 Co 2a 9 Se 2a 2.44 .
1 Co 2a 10 Se 2a 2.48 .
1 Co 2a 11 Se 2a 4.33 .
1 Co 2a 12 Se 2a 4.57 .
1 Co 2a 13 Se 2a 4.56 .
1 Co 2a 14 Se 2a 4.42 .
2 Co 2a 3 Ni 2a 2.72 .
2 Co 2a 4 Ni 2a 4.99 .
2 Co 2a 5 Ni 2a 4.31 .
2 Co 2a 6 Ni 2a 3.39 .
2 Co 2a 7 Se 2a 4.33 .
2 Co 2a 8 Se 2a 4.57 .
2 Co 2a 9 Se 2a 4.56 .
2 Co 2a 10 Se 2a 4.42 .
2 Co 2a 11 Se 2a 2.37 .
2 Co 2a 12 Se 2a 2.36 .
2 Co 2a 13 Se 2a 2.44 .
2 Co 2a 14 Se 2a 2.48 .
3 Ni 2a 4 Ni 2a 2.68 .
3 Ni 2a 5 Ni 2a 6.26 .
3 Ni 2a 6 Ni 2a 4.30 .
3 Ni 2a 7 Se 2a 4.44 .
3 Ni 2a 8 Se 2a 2.49 .
3 Ni 2a 9 Se 2a 2.48 .
3 Ni 2a 10 Se 2a 4.27 .
3 Ni 2a 11 Se 2a 2.41 .
3 Ni 2a 12 Se 2a 4.45 .
3 Ni 2a 13 Se 2a 4.32 .
3 Ni 2a 14 Se 2a 2.51 .
4 Ni 2a 5 Ni 2a 4.30 .
4 Ni 2a 6 Ni 2a 6.26 .
4 Ni 2a 7 Se 2a 2.38 .
4 Ni 2a 8 Se 2a 2.44 .
4 Ni 2a 9 Se 2a 2.49 .
4 Ni 2a 10 Se 2a 2.47 .
4 Ni 2a 11 Se 2a 4.54 .
4 Ni 2a 12 Se 2a 4.30 .
4 Ni 2a 13 Se 2a 4.40 .
4 Ni 2a 14 Se 2a 4.56 .
5 Ni 2a 6 Ni 2a 2.68 .
5 Ni 2a 7 Se 2a 2.41 .
5 Ni 2a 8 Se 2a 4.45 .
5 Ni 2a 9 Se 2a 4.32 .
5 Ni 2a 10 Se 2a 2.51 .
5 Ni 2a 11 Se 2a 4.44 .
5 Ni 2a 12 Se 2a 2.49 .
5 Ni 2a 13 Se 2a 2.48 .
5 Ni 2a 14 Se 2a 4.27 .
6 Ni 2a 7 Se 2a 4.54 .
6 Ni 2a 8 Se 2a 4.30 .
6 Ni 2a 9 Se 2a 4.40 .
6 Ni 2a 10 Se 2a 4.56 .
6 Ni 2a 11 Se 2a 2.38 .
6 Ni 2a 12 Se 2a 2.44 .
6 Ni 2a 13 Se 2a 2.49 .
6 Ni 2a 14 Se 2a 2.47 .
7 Se 2a 8 Se 2a 3.36 .
7 Se 2a 9 Se 2a 3.25 .
7 Se 2a 10 Se 2a 3.51 .
7 Se 2a 11 Se 2a 6.26 .
7 Se 2a 12 Se 2a 3.23 .
7 Se 2a 13 Se 2a 3.42 .
7 Se 2a 14 Se 2a 5.05 .
8 Se 2a 9 Se 2a 3.56 .
8 Se 2a 10 Se 2a 3.19 .
8 Se 2a 11 Se 2a 3.23 .
8 Se 2a 12 Se 2a 6.26 .
8 Se 2a 13 Se 2a 5.05 .
8 Se 2a 14 Se 2a 3.45 .
9 Se 2a 10 Se 2a 3.17 .
9 Se 2a 11 Se 2a 3.42 .
9 Se 2a 12 Se 2a 5.05 .
9 Se 2a 13 Se 2a 6.26 .
9 Se 2a 14 Se 2a 3.41 .
10 Se 2a 11 Se 2a 5.05 .
10 Se 2a 12 Se 2a 3.45 .
10 Se 2a 13 Se 2a 3.41 .
10 Se 2a 14 Se 2a 6.26 .
11 Se 2a 12 Se 2a 3.36 .
11 Se 2a 13 Se 2a 3.25 .
11 Se 2a 14 Se 2a 3.51 .
12 Se 2a 13 Se 2a 3.56 .
12 Se 2a 14 Se 2a 3.19 .
13 Se 2a 14 Se 2a 3.17 .
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-1226512
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