Material:

Fe3C

ID:

MMD-1222

Explore database:

Compounds with the same formula: Fe3C (10 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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Fe3C

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)

5.0302

b (Å)

6.7393

c (Å)

4.4908

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

152.239

Density (g/cm3)

7.834

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

19.9 meV/atom

Formation energy above hull

19.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3C

10 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

22.23 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.70 T (= 1352.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.24 MJ/m3 (= 0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

1.01 MJ/m3 (= 0.96 meV/cell)

Magnetic anisotropy constant, Kb-a

0.77 MJ/m3 (= 0.73 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4c 0.837120 0.036661 0.250000 1.86 . .
2 Fe 4c 0.337120 0.463339 0.750000 1.86 . .
3 Fe 4c 0.662880 0.536661 0.250000 1.86 . .
4 Fe 4c 0.162880 0.963339 0.750000 1.86 . .
5 Fe 8d 0.332101 0.177370 0.068374 1.80 . .
6 Fe 8d 0.832101 0.322630 0.931626 1.80 . .
7 Fe 8d 0.167899 0.677370 0.431626 1.80 . .
8 Fe 8d 0.667899 0.822630 0.568374 1.80 . .
9 Fe 8d 0.667899 0.822630 0.931626 1.80 . .
10 Fe 8d 0.167899 0.677370 0.068374 1.80 . .
11 Fe 8d 0.832101 0.322630 0.568374 1.80 . .
12 Fe 8d 0.332101 0.177370 0.431626 1.80 . .
13 C 4c 0.439068 0.876994 0.250000 -0.13 . .
14 C 4c 0.939068 0.623006 0.750000 -0.13 . .
15 C 4c 0.060932 0.376994 0.250000 -0.13 . .
16 C 4c 0.560932 0.123006 0.750000 -0.13 . .
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 4c 2 Fe 4c 4.43 .
1 Fe 4c 3 Fe 4c 3.48 .
1 Fe 4c 4 Fe 4c 2.82 .
1 Fe 4c 5 Fe 8d 2.79 .
1 Fe 4c 6 Fe 8d 2.40 .
1 Fe 4c 7 Fe 8d 3.05 .
1 Fe 4c 8 Fe 8d 2.20 .
1 Fe 4c 9 Fe 8d 2.20 .
1 Fe 4c 10 Fe 8d 3.05 .
1 Fe 4c 11 Fe 8d 2.40 .
1 Fe 4c 12 Fe 8d 2.79 .
1 Fe 4c 13 C 4c 2.27 .
1 Fe 4c 14 C 4c 3.62 .
1 Fe 4c 15 C 4c 2.56 .
1 Fe 4c 16 C 4c 2.70 .
2 Fe 4c 3 Fe 4c 2.82 .
2 Fe 4c 4 Fe 4c 3.48 .
2 Fe 4c 5 Fe 8d 2.40 .
2 Fe 4c 6 Fe 8d 2.79 .
2 Fe 4c 7 Fe 8d 2.20 .
2 Fe 4c 8 Fe 8d 3.05 .
2 Fe 4c 9 Fe 8d 3.05 .
2 Fe 4c 10 Fe 8d 2.20 .
2 Fe 4c 11 Fe 8d 2.79 .
2 Fe 4c 12 Fe 8d 2.40 .
2 Fe 4c 13 C 4c 3.62 .
2 Fe 4c 14 C 4c 2.27 .
2 Fe 4c 15 C 4c 2.70 .
2 Fe 4c 16 C 4c 2.56 .
3 Fe 4c 4 Fe 4c 4.43 .
3 Fe 4c 5 Fe 8d 3.05 .
3 Fe 4c 6 Fe 8d 2.20 .
3 Fe 4c 7 Fe 8d 2.79 .
3 Fe 4c 8 Fe 8d 2.40 .
3 Fe 4c 9 Fe 8d 2.40 .
3 Fe 4c 10 Fe 8d 2.79 .
3 Fe 4c 11 Fe 8d 2.20 .
3 Fe 4c 12 Fe 8d 3.05 .
3 Fe 4c 13 C 4c 2.56 .
3 Fe 4c 14 C 4c 2.70 .
3 Fe 4c 15 C 4c 2.27 .
3 Fe 4c 16 C 4c 3.62 .
4 Fe 4c 5 Fe 8d 2.20 .
4 Fe 4c 6 Fe 8d 3.05 .
4 Fe 4c 7 Fe 8d 2.40 .
4 Fe 4c 8 Fe 8d 2.79 .
4 Fe 4c 9 Fe 8d 2.79 .
4 Fe 4c 10 Fe 8d 2.40 .
4 Fe 4c 11 Fe 8d 3.05 .
4 Fe 4c 12 Fe 8d 2.20 .
4 Fe 4c 13 C 4c 2.70 .
4 Fe 4c 14 C 4c 2.56 .
4 Fe 4c 15 C 4c 3.62 .
4 Fe 4c 16 C 4c 2.27 .
5 Fe 8d 6 Fe 8d 2.77 .
5 Fe 8d 7 Fe 8d 3.83 .
5 Fe 8d 8 Fe 8d 3.69 .
5 Fe 8d 9 Fe 8d 2.99 .
5 Fe 8d 10 Fe 8d 3.47 .
5 Fe 8d 11 Fe 8d 3.51 .
5 Fe 8d 12 Fe 8d 1.63 .
5 Fe 8d 13 C 4c 2.25 .
5 Fe 8d 14 C 4c 3.87 .
5 Fe 8d 15 C 4c 2.08 .
5 Fe 8d 16 C 4c 1.87 .
6 Fe 8d 7 Fe 8d 3.69 .
6 Fe 8d 8 Fe 8d 3.83 .
6 Fe 8d 9 Fe 8d 3.47 .
6 Fe 8d 10 Fe 8d 2.99 .
6 Fe 8d 11 Fe 8d 1.63 .
6 Fe 8d 12 Fe 8d 3.51 .
6 Fe 8d 13 C 4c 3.87 .
6 Fe 8d 14 C 4c 2.25 .
6 Fe 8d 15 C 4c 1.87 .
6 Fe 8d 16 C 4c 2.08 .
7 Fe 8d 8 Fe 8d 2.77 .
7 Fe 8d 9 Fe 8d 3.51 .
7 Fe 8d 10 Fe 8d 1.63 .
7 Fe 8d 11 Fe 8d 2.99 .
7 Fe 8d 12 Fe 8d 3.47 .
7 Fe 8d 13 C 4c 2.08 .
7 Fe 8d 14 C 4c 1.87 .
7 Fe 8d 15 C 4c 2.25 .
7 Fe 8d 16 C 4c 3.87 .
8 Fe 8d 9 Fe 8d 1.63 .
8 Fe 8d 10 Fe 8d 3.51 .
8 Fe 8d 11 Fe 8d 3.47 .
8 Fe 8d 12 Fe 8d 2.99 .
8 Fe 8d 13 C 4c 1.87 .
8 Fe 8d 14 C 4c 2.08 .
8 Fe 8d 15 C 4c 3.87 .
8 Fe 8d 16 C 4c 2.25 .
9 Fe 8d 10 Fe 8d 2.77 .
9 Fe 8d 11 Fe 8d 3.83 .
9 Fe 8d 12 Fe 8d 3.69 .
9 Fe 8d 13 C 4c 1.87 .
9 Fe 8d 14 C 4c 2.08 .
9 Fe 8d 15 C 4c 3.87 .
9 Fe 8d 16 C 4c 2.25 .
10 Fe 8d 11 Fe 8d 3.69 .
10 Fe 8d 12 Fe 8d 3.83 .
10 Fe 8d 13 C 4c 2.08 .
10 Fe 8d 14 C 4c 1.87 .
10 Fe 8d 15 C 4c 2.25 .
10 Fe 8d 16 C 4c 3.87 .
11 Fe 8d 12 Fe 8d 2.77 .
11 Fe 8d 13 C 4c 3.87 .
11 Fe 8d 14 C 4c 2.25 .
11 Fe 8d 15 C 4c 1.87 .
11 Fe 8d 16 C 4c 2.08 .
12 Fe 8d 13 C 4c 2.25 .
12 Fe 8d 14 C 4c 3.87 .
12 Fe 8d 15 C 4c 2.08 .
12 Fe 8d 16 C 4c 1.87 .
13 C 4c 14 C 4c 3.78 .
13 C 4c 15 C 4c 3.87 .
13 C 4c 16 C 4c 2.86 .
14 C 4c 15 C 4c 2.86 .
14 C 4c 16 C 4c 3.87 .
15 C 4c 16 C 4c 3.78 .
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-510623
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