Material:

CoNiSe4

ID:

MMD-2652

Explore database:

Compounds with the same formula: CoNiSe4 (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

14

Hermann-Mauguin

P2_1/c

Hall

-P 2ybc

Point group

2/m

Structure data:

Normalized formula

CoNiSe4

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.8982

b (Å)

5.8824

c (Å)

5.8747

α (deg.)

90.000

β (deg.)

90.690

γ (deg.)

90.000

Volume (Å3)

203.812

Density (g/cm3)

7.063

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-255.1 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: CoNiSe4

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 2d 0.500000 0.000000 0.500000 0.00 . .
2 Co 2d 0.000000 0.500000 0.500000 0.00 . .
3 Ni 2a 0.000000 0.000000 0.000000 -0.01 . .
4 Ni 2a 0.500000 0.500000 0.000000 -0.01 . .
5 Se 4e 0.119656 0.619868 0.871724 -0.00 . .
6 Se 4e 0.380344 0.119868 0.128276 -0.00 . .
7 Se 4e 0.628227 0.372635 0.618531 -0.00 . .
8 Se 4e 0.871773 0.872635 0.381469 -0.00 . .
9 Se 4e 0.880344 0.380132 0.128276 -0.00 . .
10 Se 4e 0.619656 0.880132 0.871724 -0.00 . .
11 Se 4e 0.371773 0.627365 0.381469 -0.00 . .
12 Se 4e 0.128227 0.127365 0.618531 -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 2d 2 Co 2d 4.17 .
1 Co 2d 3 Ni 2a 4.14 .
1 Co 2d 4 Ni 2a 4.16 .
1 Co 2d 5 Se 4e 3.86 .
1 Co 2d 6 Se 4e 2.39 .
1 Co 2d 7 Se 4e 2.42 .
1 Co 2d 8 Se 4e 2.43 .
1 Co 2d 9 Se 4e 3.86 .
1 Co 2d 10 Se 4e 2.39 .
1 Co 2d 11 Se 4e 2.42 .
1 Co 2d 12 Se 4e 2.43 .
2 Co 2d 3 Ni 2a 4.16 .
2 Co 2d 4 Ni 2a 4.14 .
2 Co 2d 5 Se 4e 2.39 .
2 Co 2d 6 Se 4e 3.86 .
2 Co 2d 7 Se 4e 2.43 .
2 Co 2d 8 Se 4e 2.42 .
2 Co 2d 9 Se 4e 2.39 .
2 Co 2d 10 Se 4e 3.86 .
2 Co 2d 11 Se 4e 2.43 .
2 Co 2d 12 Se 4e 2.42 .
3 Ni 2a 4 Ni 2a 4.17 .
3 Ni 2a 5 Se 4e 2.47 .
3 Ni 2a 6 Se 4e 2.46 .
3 Ni 2a 7 Se 4e 3.81 .
3 Ni 2a 8 Se 4e 2.49 .
3 Ni 2a 9 Se 4e 2.47 .
3 Ni 2a 10 Se 4e 2.46 .
3 Ni 2a 11 Se 4e 3.81 .
3 Ni 2a 12 Se 4e 2.49 .
4 Ni 2a 5 Se 4e 2.46 .
4 Ni 2a 6 Se 4e 2.47 .
4 Ni 2a 7 Se 4e 2.49 .
4 Ni 2a 8 Se 4e 3.81 .
4 Ni 2a 9 Se 4e 2.46 .
4 Ni 2a 10 Se 4e 2.47 .
4 Ni 2a 11 Se 4e 2.49 .
4 Ni 2a 12 Se 4e 3.81 .
5 Se 4e 6 Se 4e 3.64 .
5 Se 4e 7 Se 4e 3.55 .
5 Se 4e 8 Se 4e 3.54 .
5 Se 4e 9 Se 4e 2.51 .
5 Se 4e 10 Se 4e 3.32 .
5 Se 4e 11 Se 4e 3.26 .
5 Se 4e 12 Se 4e 3.26 .
6 Se 4e 7 Se 4e 3.54 .
6 Se 4e 8 Se 4e 3.55 .
6 Se 4e 9 Se 4e 3.32 .
6 Se 4e 10 Se 4e 2.51 .
6 Se 4e 11 Se 4e 3.26 .
6 Se 4e 12 Se 4e 3.26 .
7 Se 4e 8 Se 4e 3.56 .
7 Se 4e 9 Se 4e 3.26 .
7 Se 4e 10 Se 4e 3.26 .
7 Se 4e 11 Se 4e 2.53 .
7 Se 4e 12 Se 4e 3.28 .
8 Se 4e 9 Se 4e 3.26 .
8 Se 4e 10 Se 4e 3.26 .
8 Se 4e 11 Se 4e 3.28 .
8 Se 4e 12 Se 4e 2.53 .
9 Se 4e 10 Se 4e 3.64 .
9 Se 4e 11 Se 4e 3.55 .
9 Se 4e 12 Se 4e 3.54 .
10 Se 4e 11 Se 4e 3.54 .
10 Se 4e 12 Se 4e 3.55 .
11 Se 4e 12 Se 4e 3.56 .
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-1226084
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