Material:

Co(NiSe2)2

ID:

MMD-2464

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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/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

4

Structure search

MP

Lattice parameters:

a (Å)

11.8323

b (Å)

3.6348

c (Å)

6.1650

α (deg.)

90.000

β (deg.)

119.111

γ (deg.)

90.000

Volume (Å3)

231.647

Density (g/cm3)

7.056

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-266.5 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

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 2a 0.000000 0.000000 0.000000 -0.00 . .
2 Co 2a 0.500000 0.500000 0.000000 -0.00 . .
3 Ni 4i 0.735926 0.000000 0.710357 0.00 . .
4 Ni 4i 0.764074 0.500000 0.289643 0.00 . .
5 Ni 4i 0.235926 0.500000 0.710357 0.00 . .
6 Ni 4i 0.264074 0.000000 0.289643 0.00 . .
7 Se 4i 0.885784 0.000000 0.548925 -0.00 . .
8 Se 4i 0.614216 0.500000 0.451075 -0.00 . .
9 Se 4i 0.632740 0.000000 0.979443 0.00 . .
10 Se 4i 0.867260 0.500000 0.020557 0.00 . .
11 Se 4i 0.385784 0.500000 0.548925 -0.00 . .
12 Se 4i 0.114216 0.000000 0.451075 -0.00 . .
13 Se 4i 0.132740 0.500000 0.979443 0.00 . .
14 Se 4i 0.367260 0.000000 0.020557 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 6.19 .
1 Co 2a 3 Ni 4i 2.74 .
1 Co 2a 4 Ni 4i 4.29 .
1 Co 2a 5 Ni 4i 4.29 .
1 Co 2a 6 Ni 4i 2.74 .
1 Co 2a 7 Se 4i 2.43 .
1 Co 2a 8 Se 4i 4.53 .
1 Co 2a 9 Se 4i 4.29 .
1 Co 2a 10 Se 4i 2.45 .
1 Co 2a 11 Se 4i 4.53 .
1 Co 2a 12 Se 4i 2.43 .
1 Co 2a 13 Se 4i 2.45 .
1 Co 2a 14 Se 4i 4.29 .
2 Co 2a 3 Ni 4i 4.29 .
2 Co 2a 4 Ni 4i 2.74 .
2 Co 2a 5 Ni 4i 2.74 .
2 Co 2a 6 Ni 4i 4.29 .
2 Co 2a 7 Se 4i 4.53 .
2 Co 2a 8 Se 4i 2.43 .
2 Co 2a 9 Se 4i 2.45 .
2 Co 2a 10 Se 4i 4.29 .
2 Co 2a 11 Se 4i 2.43 .
2 Co 2a 12 Se 4i 4.53 .
2 Co 2a 13 Se 4i 4.29 .
2 Co 2a 14 Se 4i 2.45 .
3 Ni 4i 4 Ni 4i 3.31 .
3 Ni 4i 5 Ni 4i 6.19 .
3 Ni 4i 6 Ni 4i 4.88 .
3 Ni 4i 7 Se 4i 2.42 .
3 Ni 4i 8 Se 4i 2.39 .
3 Ni 4i 9 Se 4i 2.49 .
3 Ni 4i 10 Se 4i 2.55 .
3 Ni 4i 11 Se 4i 4.18 .
3 Ni 4i 12 Se 4i 4.58 .
3 Ni 4i 13 Se 4i 4.53 .
3 Ni 4i 14 Se 4i 4.37 .
4 Ni 4i 5 Ni 4i 4.88 .
4 Ni 4i 6 Ni 4i 6.19 .
4 Ni 4i 7 Se 4i 2.39 .
4 Ni 4i 8 Se 4i 2.42 .
4 Ni 4i 9 Se 4i 2.55 .
4 Ni 4i 10 Se 4i 2.49 .
4 Ni 4i 11 Se 4i 4.58 .
4 Ni 4i 12 Se 4i 4.18 .
4 Ni 4i 13 Se 4i 4.37 .
4 Ni 4i 14 Se 4i 4.53 .
5 Ni 4i 6 Ni 4i 3.31 .
5 Ni 4i 7 Se 4i 4.18 .
5 Ni 4i 8 Se 4i 4.58 .
5 Ni 4i 9 Se 4i 4.53 .
5 Ni 4i 10 Se 4i 4.37 .
5 Ni 4i 11 Se 4i 2.42 .
5 Ni 4i 12 Se 4i 2.39 .
5 Ni 4i 13 Se 4i 2.49 .
5 Ni 4i 14 Se 4i 2.55 .
6 Ni 4i 7 Se 4i 4.58 .
6 Ni 4i 8 Se 4i 4.18 .
6 Ni 4i 9 Se 4i 4.37 .
6 Ni 4i 10 Se 4i 4.53 .
6 Ni 4i 11 Se 4i 2.39 .
6 Ni 4i 12 Se 4i 2.42 .
6 Ni 4i 13 Se 4i 2.55 .
6 Ni 4i 14 Se 4i 2.49 .
7 Se 4i 8 Se 4i 3.48 .
7 Se 4i 9 Se 4i 3.33 .
7 Se 4i 10 Se 4i 3.52 .
7 Se 4i 11 Se 4i 6.19 .
7 Se 4i 12 Se 4i 3.04 .
7 Se 4i 13 Se 4i 3.37 .
7 Se 4i 14 Se 4i 4.98 .
8 Se 4i 9 Se 4i 3.52 .
8 Se 4i 10 Se 4i 3.33 .
8 Se 4i 11 Se 4i 3.04 .
8 Se 4i 12 Se 4i 6.19 .
8 Se 4i 13 Se 4i 4.98 .
8 Se 4i 14 Se 4i 3.37 .
9 Se 4i 10 Se 4i 3.22 .
9 Se 4i 11 Se 4i 3.37 .
9 Se 4i 12 Se 4i 4.98 .
9 Se 4i 13 Se 4i 6.19 .
9 Se 4i 14 Se 4i 3.27 .
10 Se 4i 11 Se 4i 4.98 .
10 Se 4i 12 Se 4i 3.37 .
10 Se 4i 13 Se 4i 3.27 .
10 Se 4i 14 Se 4i 6.19 .
11 Se 4i 12 Se 4i 3.48 .
11 Se 4i 13 Se 4i 3.33 .
11 Se 4i 14 Se 4i 3.52 .
12 Se 4i 13 Se 4i 3.52 .
12 Se 4i 14 Se 4i 3.33 .
13 Se 4i 14 Se 4i 3.22 .
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-1025318
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