NovoMag Database

Material:

Fe₃C

ID:

MMD-819

Explore database:

Compounds with the same formula: Fe₃C (10 entries found)

Compounds with the same elements: Fe-C (19 entries found)

Space group:

Crystal system	hexagonal
Space group number	182
Hermann-Mauguin	P6_322
Hall	P 6c 2c
Point group	622

Structure data:

Normalized formula	Fe₃C
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	2
Structure search	AGA search

Lattice parameters:

a (Å)	5.4608
b (Å)	5.4608
c (Å)	4.3130
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	111.385
Density (g/cm³)	5.353

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	860.9 meV/atom
Formation energy above hull	860.9 meV/atom

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	14.49 μ_B/cell
Averaged magnetic moment	1.81 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.52 T (= 1209.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.20 MJ/m³ (= -0.14 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	0.33

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

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Fe	6g	0.259490	0.000000	0.000000	2.48	.	.
2	Fe	6g	0.000000	0.259490	0.000000	2.48	.	.
3	Fe	6g	0.740510	0.740510	0.000000	2.48	.	.
4	Fe	6g	0.740510	0.000000	0.500000	2.48	.	.
5	Fe	6g	0.000000	0.740510	0.500000	2.48	.	.
6	Fe	6g	0.259490	0.259490	0.500000	2.48	.	.
7	C	2c	0.333333	0.666667	0.250000	-0.30	.	.
8	C	2c	0.666667	0.333333	0.750000	-0.30	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Fe	6g	2	Fe	6g	2.45	.
1	Fe	6g	3	Fe	6g	2.45	.
1	Fe	6g	4	Fe	6g	3.40	.
1	Fe	6g	5	Fe	6g	2.58	.
1	Fe	6g	6	Fe	6g	2.58	.
1	Fe	6g	7	C	2c	2.32	.
1	Fe	6g	8	C	2c	2.32	.
2	Fe	6g	3	Fe	6g	2.45	.
2	Fe	6g	4	Fe	6g	2.58	.
2	Fe	6g	5	Fe	6g	3.40	.
2	Fe	6g	6	Fe	6g	2.58	.
2	Fe	6g	7	C	2c	2.32	.
2	Fe	6g	8	C	2c	2.32	.
3	Fe	6g	4	Fe	6g	2.58	.
3	Fe	6g	5	Fe	6g	2.58	.
3	Fe	6g	6	Fe	6g	3.40	.
3	Fe	6g	7	C	2c	2.32	.
3	Fe	6g	8	C	2c	2.32	.
4	Fe	6g	5	Fe	6g	2.45	.
4	Fe	6g	6	Fe	6g	2.45	.
4	Fe	6g	7	C	2c	2.32	.
4	Fe	6g	8	C	2c	2.32	.
5	Fe	6g	6	Fe	6g	2.45	.
5	Fe	6g	7	C	2c	2.32	.
5	Fe	6g	8	C	2c	2.32	.
6	Fe	6g	7	C	2c	2.32	.
6	Fe	6g	8	C	2c	2.32	.
7	C	2c	8	C	2c	3.82	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange 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, 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)

Material:

Fe3C

ID:

MMD-819

Explore database:

Compounds with the same formula: Fe3C (10 entries found)

Compounds with the same elements: Fe-C (19 entries found)

Space group:

Crystal system

hexagonal

Space group number

182

Hermann-Mauguin

P6_322

Hall

P 6c 2c

Point group

622

Structure data:

Normalized formula

Fe3C

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

AGA search

Lattice parameters:

a (Å)

5.4608

b (Å)

5.4608

c (Å)

4.3130

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

111.385

Density (g/cm3)

5.353

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

860.9 meV/atom

Formation energy above hull

860.9 meV/atom

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.49 μB/cell

Averaged magnetic moment

1.81 μB/atom

Magnetic polarization, Js = μ0Ms

1.52 T (= 1209.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.20 MJ/m3 (= -0.14 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.33

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

Fe₃C

Compounds with the same formula: Fe₃C (10 entries found)

Fe₃C

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃C

14.49 μ_B/cell

1.81 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.52 T (= 1209.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.20 MJ/m³ (= -0.14 meV/cell)