Material:

Ga2Co6C

ID:

MMD-1865

Explore database:

Compounds with the same formula: Ga2Co6C (1 entry found)
Compounds with the same elements: Ga-Co-C (1 entry 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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ga2Co6C

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.7170

b (Å)

3.7170

c (Å)

7.1029

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

98.134

Density (g/cm3)

8.546

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-92.9 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: Ga2Co6C

1 entry found

Compounds with the same elements: Ga-Co-C

1 entry found

Binary compounds in Ga-Co system

5 entries found

Binary compounds in Ga-C system

No entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.18 μB/cell

Averaged magnetic moment

0.46 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 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 Ga 2g 0.000000 0.000000 0.740866 -0.03 . .
2 Ga 2g 0.000000 0.000000 0.259134 -0.03 . .
3 Co 2h 0.500000 0.500000 0.736126 0.65 . .
4 Co 2h 0.500000 0.500000 0.263874 0.65 . .
5 Co 2f 0.500000 0.000000 0.000000 0.30 . .
6 Co 2f 0.500000 0.000000 0.500000 1.15 . .
7 Co 2e 0.000000 0.500000 0.000000 0.30 . .
8 Co 2e 0.000000 0.500000 0.500000 1.15 . .
9 C 1c 0.500000 0.500000 0.000000 -0.04 . .
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 Ga 2g 2 Ga 2g 3.42 .
1 Ga 2g 3 Co 2h 2.63 .
1 Ga 2g 4 Co 2h 4.29 .
1 Ga 2g 5 Co 2f 2.62 .
1 Ga 2g 6 Co 2f 2.53 .
1 Ga 2g 7 Co 2e 2.62 .
1 Ga 2g 8 Co 2e 2.53 .
1 Ga 2g 9 C 1c 3.21 .
2 Ga 2g 3 Co 2h 4.29 .
2 Ga 2g 4 Co 2h 2.63 .
2 Ga 2g 5 Co 2f 2.62 .
2 Ga 2g 6 Co 2f 2.53 .
2 Ga 2g 7 Co 2e 2.62 .
2 Ga 2g 8 Co 2e 2.53 .
2 Ga 2g 9 C 1c 3.21 .
3 Co 2h 4 Co 2h 3.35 .
3 Co 2h 5 Co 2f 2.64 .
3 Co 2h 6 Co 2f 2.50 .
3 Co 2h 7 Co 2e 2.64 .
3 Co 2h 8 Co 2e 2.50 .
3 Co 2h 9 C 1c 1.87 .
4 Co 2h 5 Co 2f 2.64 .
4 Co 2h 6 Co 2f 2.50 .
4 Co 2h 7 Co 2e 2.64 .
4 Co 2h 8 Co 2e 2.50 .
4 Co 2h 9 C 1c 1.87 .
5 Co 2f 6 Co 2f 3.55 .
5 Co 2f 7 Co 2e 2.63 .
5 Co 2f 8 Co 2e 4.42 .
5 Co 2f 9 C 1c 1.86 .
6 Co 2f 7 Co 2e 4.42 .
6 Co 2f 8 Co 2e 2.63 .
6 Co 2f 9 C 1c 4.01 .
7 Co 2e 8 Co 2e 3.55 .
7 Co 2e 9 C 1c 1.86 .
8 Co 2e 9 C 1c 4.01 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1224829
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