Material:

Co3C

ID:

MMD-1389

Explore database:

Compounds with the same formula: Co3C (1 entry found)
Compounds with the same elements: Co-C (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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Co3C

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9387

b (Å)

6.6967

c (Å)

4.4339

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

146.643

Density (g/cm3)

8.552

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

86.9 meV/atom

Formation energy above hull

86.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3C

1 entry found

Compounds with the same elements: Co-C

2 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.52 μB/cell

Averaged magnetic moment

0.78 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.18 MJ/m3 (= 0.17 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.62 MJ/m3 (= -0.57 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.81 MJ/m3 (= -0.74 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 8d 0.670427 0.819803 0.930222 1.09 . .
2 Co 8d 0.170427 0.680197 0.069778 1.09 . .
3 Co 8d 0.829573 0.319803 0.569778 1.09 . .
4 Co 8d 0.329573 0.180197 0.430222 1.09 . .
5 Co 8d 0.843439 0.037948 0.250000 0.98 . .
6 Co 8d 0.343439 0.462052 0.750000 0.98 . .
7 Co 8d 0.656561 0.537948 0.250000 0.98 . .
8 Co 8d 0.156561 0.962052 0.750000 0.98 . .
9 Co 4c 0.670427 0.819803 0.569778 1.09 . .
10 Co 4c 0.170427 0.680197 0.430222 1.09 . .
11 Co 4c 0.829573 0.319803 0.930222 1.09 . .
12 Co 4c 0.329573 0.180197 0.069778 1.09 . .
13 C 4c 0.553463 0.119457 0.750000 -0.06 . .
14 C 4c 0.053463 0.380543 0.250000 -0.06 . .
15 C 4c 0.946537 0.619457 0.750000 -0.06 . .
16 C 4c 0.446537 0.880543 0.250000 -0.06 . .
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 8d 2 Co 8d 2.71 .
1 Co 8d 3 Co 8d 3.79 .
1 Co 8d 4 Co 8d 3.68 .
1 Co 8d 5 Co 8d 2.21 .
1 Co 8d 6 Co 8d 3.00 .
1 Co 8d 7 Co 8d 2.36 .
1 Co 8d 8 Co 8d 2.70 .
1 Co 8d 9 Co 4c 1.60 .
1 Co 8d 10 Co 4c 3.45 .
1 Co 8d 11 Co 4c 3.44 .
1 Co 8d 12 Co 4c 3.01 .
1 Co 8d 13 C 4c 2.24 .
1 Co 8d 14 C 4c 3.77 .
1 Co 8d 15 C 4c 2.07 .
1 Co 8d 16 C 4c 1.84 .
2 Co 8d 3 Co 8d 3.68 .
2 Co 8d 4 Co 8d 3.79 .
2 Co 8d 5 Co 8d 3.00 .
2 Co 8d 6 Co 8d 2.21 .
2 Co 8d 7 Co 8d 2.70 .
2 Co 8d 8 Co 8d 2.36 .
2 Co 8d 9 Co 4c 3.45 .
2 Co 8d 10 Co 4c 1.60 .
2 Co 8d 11 Co 4c 3.01 .
2 Co 8d 12 Co 4c 3.44 .
2 Co 8d 13 C 4c 3.77 .
2 Co 8d 14 C 4c 2.24 .
2 Co 8d 15 C 4c 1.84 .
2 Co 8d 16 C 4c 2.07 .
3 Co 8d 4 Co 8d 2.71 .
3 Co 8d 5 Co 8d 2.36 .
3 Co 8d 6 Co 8d 2.70 .
3 Co 8d 7 Co 8d 2.21 .
3 Co 8d 8 Co 8d 3.00 .
3 Co 8d 9 Co 4c 3.44 .
3 Co 8d 10 Co 4c 3.01 .
3 Co 8d 11 Co 4c 1.60 .
3 Co 8d 12 Co 4c 3.45 .
3 Co 8d 13 C 4c 2.07 .
3 Co 8d 14 C 4c 1.84 .
3 Co 8d 15 C 4c 2.24 .
3 Co 8d 16 C 4c 3.77 .
4 Co 8d 5 Co 8d 2.70 .
4 Co 8d 6 Co 8d 2.36 .
4 Co 8d 7 Co 8d 3.00 .
4 Co 8d 8 Co 8d 2.21 .
4 Co 8d 9 Co 4c 3.01 .
4 Co 8d 10 Co 4c 3.44 .
4 Co 8d 11 Co 4c 3.45 .
4 Co 8d 12 Co 4c 1.60 .
4 Co 8d 13 C 4c 1.84 .
4 Co 8d 14 C 4c 2.07 .
4 Co 8d 15 C 4c 3.77 .
4 Co 8d 16 C 4c 2.24 .
5 Co 8d 6 Co 8d 4.37 .
5 Co 8d 7 Co 8d 3.47 .
5 Co 8d 8 Co 8d 2.75 .
5 Co 8d 9 Co 4c 2.21 .
5 Co 8d 10 Co 4c 3.00 .
5 Co 8d 11 Co 4c 2.36 .
5 Co 8d 12 Co 4c 2.70 .
5 Co 8d 13 C 4c 2.70 .
5 Co 8d 14 C 4c 2.52 .
5 Co 8d 15 C 4c 3.61 .
5 Co 8d 16 C 4c 2.23 .
6 Co 8d 7 Co 8d 2.75 .
6 Co 8d 8 Co 8d 3.47 .
6 Co 8d 9 Co 4c 3.00 .
6 Co 8d 10 Co 4c 2.21 .
6 Co 8d 11 Co 4c 2.70 .
6 Co 8d 12 Co 4c 2.36 .
6 Co 8d 13 C 4c 2.52 .
6 Co 8d 14 C 4c 2.70 .
6 Co 8d 15 C 4c 2.23 .
6 Co 8d 16 C 4c 3.61 .
7 Co 8d 8 Co 8d 4.37 .
7 Co 8d 9 Co 4c 2.36 .
7 Co 8d 10 Co 4c 2.70 .
7 Co 8d 11 Co 4c 2.21 .
7 Co 8d 12 Co 4c 3.00 .
7 Co 8d 13 C 4c 3.61 .
7 Co 8d 14 C 4c 2.23 .
7 Co 8d 15 C 4c 2.70 .
7 Co 8d 16 C 4c 2.52 .
8 Co 8d 9 Co 4c 2.70 .
8 Co 8d 10 Co 4c 2.36 .
8 Co 8d 11 Co 4c 3.00 .
8 Co 8d 12 Co 4c 2.21 .
8 Co 8d 13 C 4c 2.23 .
8 Co 8d 14 C 4c 3.61 .
8 Co 8d 15 C 4c 2.52 .
8 Co 8d 16 C 4c 2.70 .
9 Co 4c 10 Co 4c 2.71 .
9 Co 4c 11 Co 4c 3.79 .
9 Co 4c 12 Co 4c 3.68 .
9 Co 4c 13 C 4c 2.24 .
9 Co 4c 14 C 4c 3.77 .
9 Co 4c 15 C 4c 2.07 .
9 Co 4c 16 C 4c 1.84 .
10 Co 4c 11 Co 4c 3.68 .
10 Co 4c 12 Co 4c 3.79 .
10 Co 4c 13 C 4c 3.77 .
10 Co 4c 14 C 4c 2.24 .
10 Co 4c 15 C 4c 1.84 .
10 Co 4c 16 C 4c 2.07 .
11 Co 4c 12 Co 4c 2.71 .
11 Co 4c 13 C 4c 2.07 .
11 Co 4c 14 C 4c 1.84 .
11 Co 4c 15 C 4c 2.24 .
11 Co 4c 16 C 4c 3.77 .
12 Co 4c 13 C 4c 1.84 .
12 Co 4c 14 C 4c 2.07 .
12 Co 4c 15 C 4c 3.77 .
12 Co 4c 16 C 4c 2.24 .
13 C 4c 14 C 4c 3.75 .
13 C 4c 15 C 4c 3.87 .
13 C 4c 16 C 4c 2.78 .
14 C 4c 15 C 4c 2.78 .
14 C 4c 16 C 4c 3.87 .
15 C 4c 16 C 4c 3.75 .
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) = (14, 12, 10) 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-20925
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