Material:

Co2NiSe4

ID:

MMD-2462

Explore database:

Compounds with the same formula: Co2NiSe4 (1 entry 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co2NiSe4

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)

11.9856

b (Å)

3.5959

c (Å)

6.1599

α (deg.)

90.000

β (deg.)

119.313

γ (deg.)

90.000

Volume (Å3)

231.494

Density (g/cm3)

7.064

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-276.0 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: Co2NiSe4

1 entry 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

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4i 0.739047 0.000000 0.720140 0.00 . .
2 Co 4i 0.760953 0.500000 0.279860 0.00 . .
3 Co 4i 0.239047 0.500000 0.720140 0.00 . .
4 Co 4i 0.260953 0.000000 0.279860 0.00 . .
5 Ni 2a 0.000000 0.000000 0.000000 0.00 . .
6 Ni 2a 0.500000 0.500000 -0.000000 0.00 . .
7 Se 4i 0.875365 0.000000 0.540040 -0.00 . .
8 Se 4i 0.624635 0.500000 0.459960 -0.00 . .
9 Se 4i 0.637791 0.000000 0.979262 0.00 . .
10 Se 4i 0.862209 0.500000 0.020738 0.00 . .
11 Se 4i 0.375365 0.500000 0.540040 -0.00 . .
12 Se 4i 0.124635 0.000000 0.459960 -0.00 . .
13 Se 4i 0.137791 0.500000 0.979262 0.00 . .
14 Se 4i 0.362209 0.000000 0.020738 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 4i 2 Co 4i 3.37 .
1 Co 4i 3 Co 4i 6.26 .
1 Co 4i 4 Co 4i 5.00 .
1 Co 4i 5 Ni 2a 2.73 .
1 Co 4i 6 Ni 2a 4.32 .
1 Co 4i 7 Se 4i 2.38 .
1 Co 4i 8 Se 4i 2.35 .
1 Co 4i 9 Se 4i 2.43 .
1 Co 4i 10 Se 4i 2.48 .
1 Co 4i 11 Se 4i 4.33 .
1 Co 4i 12 Se 4i 4.64 .
1 Co 4i 13 Se 4i 4.60 .
1 Co 4i 14 Se 4i 4.46 .
2 Co 4i 3 Co 4i 5.00 .
2 Co 4i 4 Co 4i 6.26 .
2 Co 4i 5 Ni 2a 4.32 .
2 Co 4i 6 Ni 2a 2.73 .
2 Co 4i 7 Se 4i 2.35 .
2 Co 4i 8 Se 4i 2.38 .
2 Co 4i 9 Se 4i 2.48 .
2 Co 4i 10 Se 4i 2.43 .
2 Co 4i 11 Se 4i 4.64 .
2 Co 4i 12 Se 4i 4.33 .
2 Co 4i 13 Se 4i 4.46 .
2 Co 4i 14 Se 4i 4.60 .
3 Co 4i 4 Co 4i 3.37 .
3 Co 4i 5 Ni 2a 4.32 .
3 Co 4i 6 Ni 2a 2.73 .
3 Co 4i 7 Se 4i 4.33 .
3 Co 4i 8 Se 4i 4.64 .
3 Co 4i 9 Se 4i 4.60 .
3 Co 4i 10 Se 4i 4.46 .
3 Co 4i 11 Se 4i 2.38 .
3 Co 4i 12 Se 4i 2.35 .
3 Co 4i 13 Se 4i 2.43 .
3 Co 4i 14 Se 4i 2.48 .
4 Co 4i 5 Ni 2a 2.73 .
4 Co 4i 6 Ni 2a 4.32 .
4 Co 4i 7 Se 4i 4.64 .
4 Co 4i 8 Se 4i 4.33 .
4 Co 4i 9 Se 4i 4.46 .
4 Co 4i 10 Se 4i 4.60 .
4 Co 4i 11 Se 4i 2.35 .
4 Co 4i 12 Se 4i 2.38 .
4 Co 4i 13 Se 4i 2.48 .
4 Co 4i 14 Se 4i 2.43 .
5 Ni 2a 6 Ni 2a 6.26 .
5 Ni 2a 7 Se 4i 2.47 .
5 Ni 2a 8 Se 4i 4.46 .
5 Ni 2a 9 Se 4i 4.28 .
5 Ni 2a 10 Se 4i 2.49 .
5 Ni 2a 11 Se 4i 4.46 .
5 Ni 2a 12 Se 4i 2.47 .
5 Ni 2a 13 Se 4i 2.49 .
5 Ni 2a 14 Se 4i 4.28 .
6 Ni 2a 7 Se 4i 4.46 .
6 Ni 2a 8 Se 4i 2.47 .
6 Ni 2a 9 Se 4i 2.49 .
6 Ni 2a 10 Se 4i 4.28 .
6 Ni 2a 11 Se 4i 2.47 .
6 Ni 2a 12 Se 4i 4.46 .
6 Ni 2a 13 Se 4i 4.28 .
6 Ni 2a 14 Se 4i 2.49 .
7 Se 4i 8 Se 4i 3.32 .
7 Se 4i 9 Se 4i 3.23 .
7 Se 4i 10 Se 4i 3.53 .
7 Se 4i 11 Se 4i 6.26 .
7 Se 4i 12 Se 4i 3.26 .
7 Se 4i 13 Se 4i 3.48 .
7 Se 4i 14 Se 4i 5.09 .
8 Se 4i 9 Se 4i 3.53 .
8 Se 4i 10 Se 4i 3.23 .
8 Se 4i 11 Se 4i 3.26 .
8 Se 4i 12 Se 4i 6.26 .
8 Se 4i 13 Se 4i 5.09 .
8 Se 4i 14 Se 4i 3.48 .
9 Se 4i 10 Se 4i 3.14 .
9 Se 4i 11 Se 4i 3.48 .
9 Se 4i 12 Se 4i 5.09 .
9 Se 4i 13 Se 4i 6.26 .
9 Se 4i 14 Se 4i 3.44 .
10 Se 4i 11 Se 4i 5.09 .
10 Se 4i 12 Se 4i 3.48 .
10 Se 4i 13 Se 4i 3.44 .
10 Se 4i 14 Se 4i 6.26 .
11 Se 4i 12 Se 4i 3.32 .
11 Se 4i 13 Se 4i 3.23 .
11 Se 4i 14 Se 4i 3.53 .
12 Se 4i 13 Se 4i 3.53 .
12 Se 4i 14 Se 4i 3.23 .
13 Se 4i 14 Se 4i 3.14 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1025190
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: