Material:

Fe3C

ID:

MMD-1246

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)

5.0473

b (Å)

7.0413

c (Å)

4.6572

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.514

Density (g/cm3)

7.205

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

83.2 meV/atom

Formation energy above hull

83.2 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

22.73 μB/cell

Averaged magnetic moment

1.42 μB/atom

Magnetic polarization, Js = μ0Ms

1.60 T (= 1273.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.12 MJ/m3 (= 0.12 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.63 MJ/m3 (= -0.65 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.75 MJ/m3 (= -0.78 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.24

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.347294 0.168636 0.422478 1.77 . .
2 Fe 8d 0.152706 0.668636 0.077522 1.77 . .
3 Fe 8d 0.847294 0.331364 0.922478 1.77 . .
4 Fe 8d 0.339664 0.450209 0.750000 1.96 . .
5 Fe 8d 0.152706 0.668636 0.422478 1.77 . .
6 Fe 8d 0.347294 0.168636 0.077522 1.77 . .
7 Fe 8d 0.160336 0.950209 0.750000 1.96 . .
8 Fe 8d 0.652706 0.831364 0.922478 1.77 . .
9 Fe 4c 0.847294 0.331364 0.577522 1.77 . .
10 Fe 4c 0.660336 0.549791 0.250000 1.96 . .
11 Fe 4c 0.652706 0.831364 0.577522 1.77 . .
12 Fe 4c 0.839664 0.049791 0.250000 1.96 . .
13 C 4a 0.000000 0.000000 0.500000 -0.14 . .
14 C 4a 0.500000 0.500000 0.500000 -0.14 . .
15 C 4a 0.500000 0.500000 0.000000 -0.14 . .
16 C 4a 0.000000 0.000000 0.000000 -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 8d 2 Fe 8d 3.99 .
1 Fe 8d 3 Fe 8d 3.62 .
1 Fe 8d 4 Fe 8d 2.50 .
1 Fe 8d 5 Fe 8d 3.66 .
1 Fe 8d 6 Fe 8d 1.61 .
1 Fe 8d 7 Fe 8d 2.36 .
1 Fe 8d 8 Fe 8d 3.67 .
1 Fe 8d 9 Fe 4c 2.86 .
1 Fe 8d 10 Fe 4c 3.22 .
1 Fe 8d 11 Fe 4c 2.92 .
1 Fe 8d 12 Fe 4c 2.74 .
1 Fe 8d 13 C 4a 2.15 .
1 Fe 8d 14 C 4a 2.48 .
1 Fe 8d 15 C 4a 3.15 .
1 Fe 8d 16 C 4a 2.89 .
2 Fe 8d 3 Fe 8d 2.92 .
2 Fe 8d 4 Fe 8d 2.36 .
2 Fe 8d 5 Fe 8d 1.61 .
2 Fe 8d 6 Fe 8d 3.66 .
2 Fe 8d 7 Fe 8d 2.50 .
2 Fe 8d 8 Fe 8d 2.86 .
2 Fe 8d 9 Fe 4c 3.67 .
2 Fe 8d 10 Fe 4c 2.74 .
2 Fe 8d 11 Fe 4c 3.62 .
2 Fe 8d 12 Fe 4c 3.22 .
2 Fe 8d 13 C 4a 3.15 .
2 Fe 8d 14 C 4a 2.89 .
2 Fe 8d 15 C 4a 2.15 .
2 Fe 8d 16 C 4a 2.48 .
3 Fe 8d 4 Fe 8d 2.74 .
3 Fe 8d 5 Fe 8d 3.67 .
3 Fe 8d 6 Fe 8d 2.86 .
3 Fe 8d 7 Fe 8d 3.22 .
3 Fe 8d 8 Fe 8d 3.66 .
3 Fe 8d 9 Fe 4c 1.61 .
3 Fe 8d 10 Fe 4c 2.36 .
3 Fe 8d 11 Fe 4c 3.99 .
3 Fe 8d 12 Fe 4c 2.50 .
3 Fe 8d 13 C 4a 3.15 .
3 Fe 8d 14 C 4a 2.89 .
3 Fe 8d 15 C 4a 2.15 .
3 Fe 8d 16 C 4a 2.48 .
4 Fe 8d 5 Fe 8d 2.36 .
4 Fe 8d 6 Fe 8d 2.50 .
4 Fe 8d 7 Fe 8d 3.64 .
4 Fe 8d 8 Fe 8d 3.22 .
4 Fe 8d 9 Fe 4c 2.74 .
4 Fe 8d 10 Fe 4c 2.92 .
4 Fe 8d 11 Fe 4c 3.22 .
4 Fe 8d 12 Fe 4c 4.44 .
4 Fe 8d 13 C 4a 3.79 .
4 Fe 8d 14 C 4a 1.46 .
4 Fe 8d 15 C 4a 1.46 .
4 Fe 8d 16 C 4a 3.79 .
5 Fe 8d 6 Fe 8d 3.99 .
5 Fe 8d 7 Fe 8d 2.50 .
5 Fe 8d 8 Fe 8d 3.62 .
5 Fe 8d 9 Fe 4c 2.92 .
5 Fe 8d 10 Fe 4c 2.74 .
5 Fe 8d 11 Fe 4c 2.86 .
5 Fe 8d 12 Fe 4c 3.22 .
5 Fe 8d 13 C 4a 2.48 .
5 Fe 8d 14 C 4a 2.15 .
5 Fe 8d 15 C 4a 2.89 .
5 Fe 8d 16 C 4a 3.15 .
6 Fe 8d 7 Fe 8d 2.36 .
6 Fe 8d 8 Fe 8d 2.92 .
6 Fe 8d 9 Fe 4c 3.62 .
6 Fe 8d 10 Fe 4c 3.22 .
6 Fe 8d 11 Fe 4c 3.67 .
6 Fe 8d 12 Fe 4c 2.74 .
6 Fe 8d 13 C 4a 2.89 .
6 Fe 8d 14 C 4a 3.15 .
6 Fe 8d 15 C 4a 2.48 .
6 Fe 8d 16 C 4a 2.15 .
7 Fe 8d 8 Fe 8d 2.74 .
7 Fe 8d 9 Fe 4c 3.22 .
7 Fe 8d 10 Fe 4c 4.44 .
7 Fe 8d 11 Fe 4c 2.74 .
7 Fe 8d 12 Fe 4c 2.92 .
7 Fe 8d 13 C 4a 1.46 .
7 Fe 8d 14 C 4a 3.79 .
7 Fe 8d 15 C 4a 3.79 .
7 Fe 8d 16 C 4a 1.46 .
8 Fe 8d 9 Fe 4c 3.99 .
8 Fe 8d 10 Fe 4c 2.50 .
8 Fe 8d 11 Fe 4c 1.61 .
8 Fe 8d 12 Fe 4c 2.36 .
8 Fe 8d 13 C 4a 2.89 .
8 Fe 8d 14 C 4a 3.15 .
8 Fe 8d 15 C 4a 2.48 .
8 Fe 8d 16 C 4a 2.15 .
9 Fe 4c 10 Fe 4c 2.36 .
9 Fe 4c 11 Fe 4c 3.66 .
9 Fe 4c 12 Fe 4c 2.50 .
9 Fe 4c 13 C 4a 2.48 .
9 Fe 4c 14 C 4a 2.15 .
9 Fe 4c 15 C 4a 2.89 .
9 Fe 4c 16 C 4a 3.15 .
10 Fe 4c 11 Fe 4c 2.50 .
10 Fe 4c 12 Fe 4c 3.64 .
10 Fe 4c 13 C 4a 3.79 .
10 Fe 4c 14 C 4a 1.46 .
10 Fe 4c 15 C 4a 1.46 .
10 Fe 4c 16 C 4a 3.79 .
11 Fe 4c 12 Fe 4c 2.36 .
11 Fe 4c 13 C 4a 2.15 .
11 Fe 4c 14 C 4a 2.48 .
11 Fe 4c 15 C 4a 3.15 .
11 Fe 4c 16 C 4a 2.89 .
12 Fe 4c 13 C 4a 1.46 .
12 Fe 4c 14 C 4a 3.79 .
12 Fe 4c 15 C 4a 3.79 .
12 Fe 4c 16 C 4a 1.46 .
13 C 4a 14 C 4a 4.33 .
13 C 4a 15 C 4a 4.92 .
13 C 4a 16 C 4a 2.33 .
14 C 4a 15 C 4a 2.33 .
14 C 4a 16 C 4a 4.92 .
15 C 4a 16 C 4a 4.33 .
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, 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-613523
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