Material:

Cr2CoSe4

ID:

MMD-2038

Explore database:

Compounds with the same formula: Cr2CoSe4 (2 entries found)
Compounds with the same elements: Cr-Co-Se (2 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Cr2CoSe4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.9433

b (Å)

5.1000

c (Å)

6.4442

α (deg.)

110.890

β (deg.)

106.779

γ (deg.)

98.911

Volume (Å3)

139.157

Density (g/cm3)

5.713

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

724.0 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: Cr2CoSe4

2 entries found

Compounds with the same elements: Cr-Co-Se

2 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-Se system

13 entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.17 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 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 Cr 2i 0.387558 0.123753 0.235730 2.11 . .
2 Cr 2i 0.612442 0.876247 0.764270 2.11 . .
3 Co 1a 0.000000 0.000000 0.000000 -0.24 . .
4 Se 2i 0.869066 0.178455 0.307353 -0.02 . .
5 Se 2i 0.497478 0.327780 0.803410 -0.05 . .
6 Se 2i 0.502522 0.672220 0.196590 -0.05 . .
7 Se 2i 0.130934 0.821545 0.692647 -0.02 . .
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 Cr 2i 2 Cr 2i 3.42 .
1 Cr 2i 3 Co 1a 1.91 .
1 Cr 2i 4 Se 2i 2.24 .
1 Cr 2i 5 Se 2i 3.27 .
1 Cr 2i 6 Se 2i 2.40 .
1 Cr 2i 7 Se 2i 3.04 .
2 Cr 2i 3 Co 1a 1.91 .
2 Cr 2i 4 Se 2i 3.04 .
2 Cr 2i 5 Se 2i 2.40 .
2 Cr 2i 6 Se 2i 3.27 .
2 Cr 2i 7 Se 2i 2.24 .
3 Co 1a 4 Se 2i 2.19 .
3 Co 1a 5 Se 2i 3.40 .
3 Co 1a 6 Se 2i 3.40 .
3 Co 1a 7 Se 2i 2.19 .
4 Se 2i 5 Se 2i 3.50 .
4 Se 2i 6 Se 2i 2.64 .
4 Se 2i 7 Se 2i 3.10 .
5 Se 2i 6 Se 2i 2.51 .
5 Se 2i 7 Se 2i 2.64 .
6 Se 2i 7 Se 2i 3.50 .
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-676073
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