Material:

Fe4C

ID:

MMD-1060

Explore database:

Compounds with the same formula: Fe4C (3 entries 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

monoclinic

Space group number

11

Hermann-Mauguin

P2_1/m

Hall

-P 2yb

Point group

2/m

Structure data:

Normalized formula

Fe4C

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.0083

b (Å)

2.6528

c (Å)

6.3475

α (deg.)

90.000

β (deg.)

101.188

γ (deg.)

90.000

Volume (Å3)

99.249

Density (g/cm3)

7.877

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

101.2 meV/atom

Formation energy above hull

101.2 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe4C

3 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.94 μB/cell

Averaged magnetic moment

1.49 μB/atom

Magnetic polarization, Js = μ0Ms

1.75 T (= 1392.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.12 MJ/m3 (= 0.08 meV/cell)

Magnetic anisotropy constant, Kb-c

0.06 MJ/m3 (= 0.04 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.07 MJ/m3 (= -0.04 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2e 0.104502 0.750000 0.179864 1.84 . .
2 Fe 2e 0.895498 0.250000 0.820136 1.84 . .
3 Fe 2e 0.827045 0.750000 0.465191 1.64 . .
4 Fe 2e 0.172955 0.250000 0.534809 1.64 . .
5 Fe 2e 0.316065 0.250000 0.935733 1.51 . .
6 Fe 2e 0.683935 0.750000 0.064267 1.51 . .
7 Fe 2e 0.477607 0.250000 0.317209 2.37 . .
8 Fe 2e 0.522393 0.750000 0.682791 2.37 . .
9 C 2e 0.876855 0.250000 0.246643 -0.14 . .
10 C 2e 0.123145 0.750000 0.753357 -0.14 . .
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 2e 2 Fe 2e 2.73 .
1 Fe 2e 3 Fe 2e 2.69 .
1 Fe 2e 4 Fe 2e 2.58 .
1 Fe 2e 5 Fe 2e 2.56 .
1 Fe 2e 6 Fe 2e 2.49 .
1 Fe 2e 7 Fe 2e 2.61 .
1 Fe 2e 8 Fe 2e 3.66 .
1 Fe 2e 9 C 2e 2.01 .
1 Fe 2e 10 C 2e 2.73 .
2 Fe 2e 3 Fe 2e 2.58 .
2 Fe 2e 4 Fe 2e 2.69 .
2 Fe 2e 5 Fe 2e 2.49 .
2 Fe 2e 6 Fe 2e 2.56 .
2 Fe 2e 7 Fe 2e 3.66 .
2 Fe 2e 8 Fe 2e 2.61 .
2 Fe 2e 9 C 2e 2.73 .
2 Fe 2e 10 C 2e 2.01 .
3 Fe 2e 4 Fe 2e 2.43 .
3 Fe 2e 5 Fe 2e 3.99 .
3 Fe 2e 6 Fe 2e 2.52 .
3 Fe 2e 7 Fe 2e 2.51 .
3 Fe 2e 8 Fe 2e 2.50 .
3 Fe 2e 9 C 2e 1.98 .
3 Fe 2e 10 C 2e 2.29 .
4 Fe 2e 5 Fe 2e 2.52 .
4 Fe 2e 6 Fe 2e 3.99 .
4 Fe 2e 7 Fe 2e 2.50 .
4 Fe 2e 8 Fe 2e 2.51 .
4 Fe 2e 9 C 2e 2.29 .
4 Fe 2e 10 C 2e 1.98 .
5 Fe 2e 6 Fe 2e 2.57 .
5 Fe 2e 7 Fe 2e 2.43 .
5 Fe 2e 8 Fe 2e 2.58 .
5 Fe 2e 9 C 2e 3.56 .
5 Fe 2e 10 C 2e 1.98 .
6 Fe 2e 7 Fe 2e 2.58 .
6 Fe 2e 8 Fe 2e 2.43 .
6 Fe 2e 9 C 2e 1.98 .
6 Fe 2e 10 C 2e 3.56 .
7 Fe 2e 8 Fe 2e 2.64 .
7 Fe 2e 9 C 2e 2.52 .
7 Fe 2e 10 C 2e 4.02 .
8 Fe 2e 9 C 2e 4.02 .
8 Fe 2e 10 C 2e 2.52 .
9 C 2e 10 C 2e 3.53 .
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) = (8, 20, 8) 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-1078579
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