Material:

Fe3C

ID:

MMD-821

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

AGA search

Lattice parameters:

a (Å)

5.5400

b (Å)

7.1510

c (Å)

5.2430

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

207.710

Density (g/cm3)

5.742

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

545.3 meV/atom

Formation energy above hull

545.3 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

28.34 μB/cell

Averaged magnetic moment

1.77 μB/atom

Magnetic polarization, Js = μ0Ms

1.59 T (= 1265.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.58 MJ/m3 (= -2.04 meV/cell)

Magnetic anisotropy constant, Kb-c

0.15 MJ/m3 (= 0.20 meV/cell)

Magnetic anisotropy constant, Kb-a

1.73 MJ/m3 (= 2.24 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.89

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8d 0.655060 0.423480 0.639760 2.30 . .
2 Fe 8d 0.344940 0.576520 0.360240 2.30 . .
3 Fe 8d 0.844940 0.576520 0.139760 2.30 . .
4 Fe 8d 0.155060 0.423480 0.860240 2.30 . .
5 Fe 8d 0.344940 0.923480 0.360240 2.30 . .
6 Fe 8d 0.655060 0.076520 0.639760 2.30 . .
7 Fe 8d 0.155060 0.076520 0.860240 2.30 . .
8 Fe 8d 0.844940 0.923480 0.139760 2.30 . .
9 Fe 4c 0.027380 0.250000 0.256390 2.50 . .
10 Fe 4c 0.972620 0.750000 0.743610 2.50 . .
11 Fe 4c 0.472620 0.750000 0.756390 2.50 . .
12 Fe 4c 0.527380 0.250000 0.243610 2.50 . .
13 C 4b 0.000000 0.000000 0.500000 -0.21 . .
14 C 4b 0.500000 0.000000 0.000000 -0.21 . .
15 C 4b 0.000000 0.500000 0.500000 -0.21 . .
16 C 4b 0.500000 0.500000 0.000000 -0.21 . .
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 2.51 .
1 Fe 8d 3 Fe 8d 3.03 .
1 Fe 8d 4 Fe 8d 3.00 .
1 Fe 8d 5 Fe 8d 4.23 .
1 Fe 8d 6 Fe 8d 2.48 .
1 Fe 8d 7 Fe 8d 3.89 .
1 Fe 8d 8 Fe 8d 4.56 .
1 Fe 8d 9 Fe 4c 3.14 .
1 Fe 8d 10 Fe 4c 2.97 .
1 Fe 8d 11 Fe 4c 2.62 .
1 Fe 8d 12 Fe 4c 2.52 .
1 Fe 8d 13 C 4b 3.66 .
1 Fe 8d 14 C 4b 3.67 .
1 Fe 8d 15 C 4b 2.12 .
1 Fe 8d 16 C 4b 2.15 .
2 Fe 8d 3 Fe 8d 3.00 .
2 Fe 8d 4 Fe 8d 3.03 .
2 Fe 8d 5 Fe 8d 2.48 .
2 Fe 8d 6 Fe 8d 4.23 .
2 Fe 8d 7 Fe 8d 4.56 .
2 Fe 8d 8 Fe 8d 3.89 .
2 Fe 8d 9 Fe 4c 2.97 .
2 Fe 8d 10 Fe 4c 3.14 .
2 Fe 8d 11 Fe 4c 2.52 .
2 Fe 8d 12 Fe 4c 2.62 .
2 Fe 8d 13 C 4b 3.66 .
2 Fe 8d 14 C 4b 3.67 .
2 Fe 8d 15 C 4b 2.12 .
2 Fe 8d 16 C 4b 2.15 .
3 Fe 8d 4 Fe 8d 2.51 .
3 Fe 8d 5 Fe 8d 3.89 .
3 Fe 8d 6 Fe 8d 4.56 .
3 Fe 8d 7 Fe 8d 4.23 .
3 Fe 8d 8 Fe 8d 2.48 .
3 Fe 8d 9 Fe 4c 2.62 .
3 Fe 8d 10 Fe 4c 2.52 .
3 Fe 8d 11 Fe 4c 3.14 .
3 Fe 8d 12 Fe 4c 2.97 .
3 Fe 8d 13 C 4b 3.67 .
3 Fe 8d 14 C 4b 3.66 .
3 Fe 8d 15 C 4b 2.15 .
3 Fe 8d 16 C 4b 2.12 .
4 Fe 8d 5 Fe 8d 4.56 .
4 Fe 8d 6 Fe 8d 3.89 .
4 Fe 8d 7 Fe 8d 2.48 .
4 Fe 8d 8 Fe 8d 4.23 .
4 Fe 8d 9 Fe 4c 2.52 .
4 Fe 8d 10 Fe 4c 2.62 .
4 Fe 8d 11 Fe 4c 2.97 .
4 Fe 8d 12 Fe 4c 3.14 .
4 Fe 8d 13 C 4b 3.67 .
4 Fe 8d 14 C 4b 3.66 .
4 Fe 8d 15 C 4b 2.15 .
4 Fe 8d 16 C 4b 2.12 .
5 Fe 8d 6 Fe 8d 2.51 .
5 Fe 8d 7 Fe 8d 3.03 .
5 Fe 8d 8 Fe 8d 3.00 .
5 Fe 8d 9 Fe 4c 2.97 .
5 Fe 8d 10 Fe 4c 3.14 .
5 Fe 8d 11 Fe 4c 2.52 .
5 Fe 8d 12 Fe 4c 2.62 .
5 Fe 8d 13 C 4b 2.12 .
5 Fe 8d 14 C 4b 2.15 .
5 Fe 8d 15 C 4b 3.66 .
5 Fe 8d 16 C 4b 3.67 .
6 Fe 8d 7 Fe 8d 3.00 .
6 Fe 8d 8 Fe 8d 3.03 .
6 Fe 8d 9 Fe 4c 3.14 .
6 Fe 8d 10 Fe 4c 2.97 .
6 Fe 8d 11 Fe 4c 2.62 .
6 Fe 8d 12 Fe 4c 2.52 .
6 Fe 8d 13 C 4b 2.12 .
6 Fe 8d 14 C 4b 2.15 .
6 Fe 8d 15 C 4b 3.66 .
6 Fe 8d 16 C 4b 3.67 .
7 Fe 8d 8 Fe 8d 2.51 .
7 Fe 8d 9 Fe 4c 2.52 .
7 Fe 8d 10 Fe 4c 2.62 .
7 Fe 8d 11 Fe 4c 2.97 .
7 Fe 8d 12 Fe 4c 3.14 .
7 Fe 8d 13 C 4b 2.15 .
7 Fe 8d 14 C 4b 2.12 .
7 Fe 8d 15 C 4b 3.67 .
7 Fe 8d 16 C 4b 3.66 .
8 Fe 8d 9 Fe 4c 2.62 .
8 Fe 8d 10 Fe 4c 2.52 .
8 Fe 8d 11 Fe 4c 3.14 .
8 Fe 8d 12 Fe 4c 2.97 .
8 Fe 8d 13 C 4b 2.15 .
8 Fe 8d 14 C 4b 2.12 .
8 Fe 8d 15 C 4b 3.67 .
8 Fe 8d 16 C 4b 3.66 .
9 Fe 4c 10 Fe 4c 4.40 .
9 Fe 4c 11 Fe 4c 5.07 .
9 Fe 4c 12 Fe 4c 2.77 .
9 Fe 4c 13 C 4b 2.20 .
9 Fe 4c 14 C 4b 3.44 .
9 Fe 4c 15 C 4b 2.20 .
9 Fe 4c 16 C 4b 3.44 .
10 Fe 4c 11 Fe 4c 2.77 .
10 Fe 4c 12 Fe 4c 5.07 .
10 Fe 4c 13 C 4b 2.20 .
10 Fe 4c 14 C 4b 3.44 .
10 Fe 4c 15 C 4b 2.20 .
10 Fe 4c 16 C 4b 3.44 .
11 Fe 4c 12 Fe 4c 4.40 .
11 Fe 4c 13 C 4b 3.44 .
11 Fe 4c 14 C 4b 2.20 .
11 Fe 4c 15 C 4b 3.44 .
11 Fe 4c 16 C 4b 2.20 .
12 Fe 4c 13 C 4b 3.44 .
12 Fe 4c 14 C 4b 2.20 .
12 Fe 4c 15 C 4b 3.44 .
12 Fe 4c 16 C 4b 2.20 .
13 C 4b 14 C 4b 3.81 .
13 C 4b 15 C 4b 3.58 .
13 C 4b 16 C 4b 5.23 .
14 C 4b 15 C 4b 5.23 .
14 C 4b 16 C 4b 3.58 .
15 C 4b 16 C 4b 3.81 .
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) = (12, 8, 12) 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

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