Material:

Fe2C

ID:

MMD-1172

Explore database:

Compounds with the same formula: Fe2C (1 entry found)
Compounds with the same elements: Fe-C (19 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Fe2C

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.2816

b (Å)

4.7135

c (Å)

2.8235

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

56.982

Density (g/cm3)

7.210

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

6.5 meV/atom

Formation energy above hull

6.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2C

1 entry found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.45 μB/cell

Averaged magnetic moment

1.07 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.01 MJ/m3 (= -0.36 meV/cell)

Magnetic anisotropy constant, Kb-c

0.29 MJ/m3 (= 0.10 meV/cell)

Magnetic anisotropy constant, Kb-a

1.30 MJ/m3 (= 0.46 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.85

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4g 0.500000 0.249525 0.156430 1.58 . .
2 Fe 4g 0.500000 0.750475 0.843570 1.58 . .
3 Fe 4g 0.000000 0.250475 0.656430 1.58 . .
4 Fe 4g 0.000000 0.749525 0.343570 1.58 . .
5 C 2a 0.500000 0.500000 0.500000 -0.11 . .
6 C 2a 0.000000 0.000000 0.000000 -0.11 . .
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 Fe 4g 2 Fe 4g 2.51 .
1 Fe 4g 3 Fe 4g 2.56 .
1 Fe 4g 4 Fe 4g 3.23 .
1 Fe 4g 5 C 2a 1.53 .
1 Fe 4g 6 C 2a 2.48 .
2 Fe 4g 3 Fe 4g 3.23 .
2 Fe 4g 4 Fe 4g 2.56 .
2 Fe 4g 5 C 2a 1.53 .
2 Fe 4g 6 C 2a 2.48 .
3 Fe 4g 4 Fe 4g 2.51 .
3 Fe 4g 5 C 2a 2.48 .
3 Fe 4g 6 C 2a 1.53 .
4 Fe 4g 5 C 2a 2.48 .
4 Fe 4g 6 C 2a 1.53 .
5 C 2a 6 C 2a 3.48 .
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) = (22, 14, 14) 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-1871
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