NovoMag Database

Material:

Fe₅C₂

ID:

MMD-1213

Explore database:

Compounds with the same formula: Fe₅C₂ (2 entries found)

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

Space group:

Crystal system	monoclinic
Space group number	15
Hermann-Mauguin	C2/c
Hall	-C 2yc
Point group	2/m

Structure data:

Normalized formula	Fe₅C₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	28
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	11.6026
b (Å)	4.5073
c (Å)	4.9896
α (deg.)	90.000
β (deg.)	97.575
γ (deg.)	90.000
Volume (Å³)	258.663
Density (g/cm³)	7.787

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	17.1 meV/atom
Formation energy above hull	17.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe₅C₂	2 entries found
Compounds with the same elements: Fe-C	19 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	33.70 μ_B/cell
Averaged magnetic moment	1.20 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	-1.17 MJ/m³ (= -1.88 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.91 MJ/m³ (= -1.46 meV/cell)
Magnetic anisotropy constant, K^b-a	0.26 MJ/m³ (= 0.42 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.80

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	8f	0.098394	0.083372	0.416994	2.00	.	.
2	Fe	8f	0.401606	0.583372	0.083006	2.00	.	.
3	Fe	8f	0.285687	0.918110	0.689388	1.61	.	.
4	Fe	8f	0.214313	0.418110	0.810612	1.61	.	.
5	Fe	8f	0.214313	0.581890	0.310612	1.61	.	.
6	Fe	8f	0.285687	0.081890	0.189388	1.61	.	.
7	Fe	8f	0.098394	0.916628	0.916994	2.00	.	.
8	Fe	8f	0.401606	0.416628	0.583006	2.00	.	.
9	Fe	8f	0.000000	0.567225	0.250000	1.01	.	.
10	Fe	8f	0.000000	0.432775	0.750000	1.01	.	.
11	Fe	8f	0.598394	0.583372	0.416994	2.00	.	.
12	Fe	8f	0.901606	0.083372	0.083006	2.00	.	.
13	Fe	8f	0.785687	0.418110	0.689388	1.61	.	.
14	Fe	8f	0.714313	0.918110	0.810612	1.61	.	.
15	Fe	8f	0.714313	0.081890	0.310612	1.61	.	.
16	Fe	8f	0.785687	0.581890	0.189388	1.61	.	.
17	Fe	4e	0.598394	0.416628	0.916994	2.00	.	.
18	Fe	4e	0.901606	0.916628	0.583006	2.00	.	.
19	Fe	4e	0.500000	0.067225	0.250000	1.01	.	.
20	Fe	4e	0.500000	0.932775	0.750000	1.01	.	.
21	C	8f	0.386943	0.814468	0.421289	-0.11	.	.
22	C	8f	0.113057	0.314468	0.078711	-0.11	.	.
23	C	8f	0.113057	0.685532	0.578711	-0.11	.	.
24	C	8f	0.386943	0.185532	0.921289	-0.11	.	.
25	C	8f	0.886943	0.314468	0.421289	-0.11	.	.
26	C	8f	0.613057	0.814468	0.078711	-0.11	.	.
27	C	8f	0.613057	0.185532	0.578711	-0.11	.	.
28	C	8f	0.886943	0.685532	0.921289	-0.11	.	.

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	8f	2	Fe	8f	4.67	.
1	Fe	8f	3	Fe	8f	2.52	.
1	Fe	8f	4	Fe	8f	2.69	.
1	Fe	8f	5	Fe	8f	2.71	.
1	Fe	8f	6	Fe	8f	2.58	.
1	Fe	8f	7	Fe	8f	2.61	.
1	Fe	8f	8	Fe	8f	3.81	.
1	Fe	8f	9	Fe	8f	2.55	.
1	Fe	8f	10	Fe	8f	2.65	.
1	Fe	8f	11	Fe	8f	6.22	.
1	Fe	8f	12	Fe	8f	2.64	.
1	Fe	8f	13	Fe	8f	4.31	.
1	Fe	8f	14	Fe	8f	5.10	.
1	Fe	8f	15	Fe	8f	4.42	.
1	Fe	8f	16	Fe	8f	4.29	.
1	Fe	8f	17	Fe	4e	6.19	.
1	Fe	8f	18	Fe	4e	2.64	.
1	Fe	8f	19	Fe	4e	4.84	.
1	Fe	8f	20	Fe	4e	4.78	.
1	Fe	8f	21	C	8f	3.56	.
1	Fe	8f	22	C	8f	2.01	.
1	Fe	8f	23	C	8f	1.96	.
1	Fe	8f	24	C	8f	3.94	.
1	Fe	8f	25	C	8f	2.67	.
1	Fe	8f	26	C	8f	5.79	.
1	Fe	8f	27	C	8f	5.81	.
1	Fe	8f	28	C	8f	3.71	.
2	Fe	8f	3	Fe	8f	2.69	.
2	Fe	8f	4	Fe	8f	2.52	.
2	Fe	8f	5	Fe	8f	2.58	.
2	Fe	8f	6	Fe	8f	2.71	.
2	Fe	8f	7	Fe	8f	3.81	.
2	Fe	8f	8	Fe	8f	2.61	.
2	Fe	8f	9	Fe	8f	4.84	.
2	Fe	8f	10	Fe	8f	4.78	.
2	Fe	8f	11	Fe	8f	2.64	.
2	Fe	8f	12	Fe	8f	6.22	.
2	Fe	8f	13	Fe	8f	5.10	.
2	Fe	8f	14	Fe	8f	4.31	.
2	Fe	8f	15	Fe	8f	4.29	.
2	Fe	8f	16	Fe	8f	4.42	.
2	Fe	8f	17	Fe	4e	2.64	.
2	Fe	8f	18	Fe	4e	6.19	.
2	Fe	8f	19	Fe	4e	2.55	.
2	Fe	8f	20	Fe	4e	2.65	.
2	Fe	8f	21	C	8f	2.01	.
2	Fe	8f	22	C	8f	3.56	.
2	Fe	8f	23	C	8f	3.94	.
2	Fe	8f	24	C	8f	1.96	.
2	Fe	8f	25	C	8f	5.79	.
2	Fe	8f	26	C	8f	2.67	.
2	Fe	8f	27	C	8f	3.71	.
2	Fe	8f	28	C	8f	5.81	.
3	Fe	8f	4	Fe	8f	2.50	.
3	Fe	8f	5	Fe	8f	2.48	.
3	Fe	8f	6	Fe	8f	2.60	.
3	Fe	8f	7	Fe	8f	2.58	.
3	Fe	8f	8	Fe	8f	2.71	.
3	Fe	8f	9	Fe	8f	4.05	.
3	Fe	8f	10	Fe	8f	4.02	.
3	Fe	8f	11	Fe	8f	4.31	.
3	Fe	8f	12	Fe	8f	5.10	.
3	Fe	8f	13	Fe	8f	6.22	.
3	Fe	8f	14	Fe	8f	4.93	.
3	Fe	8f	15	Fe	8f	5.55	.
3	Fe	8f	16	Fe	8f	6.19	.
3	Fe	8f	17	Fe	4e	4.29	.
3	Fe	8f	18	Fe	4e	4.42	.
3	Fe	8f	19	Fe	4e	3.55	.
3	Fe	8f	20	Fe	4e	2.47	.
3	Fe	8f	21	C	8f	1.95	.
3	Fe	8f	22	C	8f	3.46	.
3	Fe	8f	23	C	8f	2.26	.
3	Fe	8f	24	C	8f	1.95	.
3	Fe	8f	25	C	8f	4.98	.
3	Fe	8f	26	C	8f	4.06	.
3	Fe	8f	27	C	8f	4.09	.
3	Fe	8f	28	C	8f	5.03	.
4	Fe	8f	5	Fe	8f	2.60	.
4	Fe	8f	6	Fe	8f	2.48	.
4	Fe	8f	7	Fe	8f	2.71	.
4	Fe	8f	8	Fe	8f	2.58	.
4	Fe	8f	9	Fe	8f	3.55	.
4	Fe	8f	10	Fe	8f	2.47	.
4	Fe	8f	11	Fe	8f	5.10	.
4	Fe	8f	12	Fe	8f	4.31	.
4	Fe	8f	13	Fe	8f	4.93	.
4	Fe	8f	14	Fe	8f	6.22	.
4	Fe	8f	15	Fe	8f	6.19	.
4	Fe	8f	16	Fe	8f	5.55	.
4	Fe	8f	17	Fe	4e	4.42	.
4	Fe	8f	18	Fe	4e	4.29	.
4	Fe	8f	19	Fe	4e	4.05	.
4	Fe	8f	20	Fe	4e	4.02	.
4	Fe	8f	21	C	8f	3.46	.
4	Fe	8f	22	C	8f	1.95	.
4	Fe	8f	23	C	8f	1.95	.
4	Fe	8f	24	C	8f	2.26	.
4	Fe	8f	25	C	8f	4.06	.
4	Fe	8f	26	C	8f	4.98	.
4	Fe	8f	27	C	8f	5.03	.
4	Fe	8f	28	C	8f	4.09	.
5	Fe	8f	6	Fe	8f	2.50	.
5	Fe	8f	7	Fe	8f	2.69	.
5	Fe	8f	8	Fe	8f	2.52	.
5	Fe	8f	9	Fe	8f	2.47	.
5	Fe	8f	10	Fe	8f	3.55	.
5	Fe	8f	11	Fe	8f	4.42	.
5	Fe	8f	12	Fe	8f	4.29	.
5	Fe	8f	13	Fe	8f	5.55	.
5	Fe	8f	14	Fe	8f	6.19	.
5	Fe	8f	15	Fe	8f	6.22	.
5	Fe	8f	16	Fe	8f	4.93	.
5	Fe	8f	17	Fe	4e	5.10	.
5	Fe	8f	18	Fe	4e	4.31	.
5	Fe	8f	19	Fe	4e	4.02	.
5	Fe	8f	20	Fe	4e	4.05	.
5	Fe	8f	21	C	8f	2.26	.
5	Fe	8f	22	C	8f	1.95	.
5	Fe	8f	23	C	8f	1.95	.
5	Fe	8f	24	C	8f	3.46	.
5	Fe	8f	25	C	8f	4.09	.
5	Fe	8f	26	C	8f	5.03	.
5	Fe	8f	27	C	8f	4.98	.
5	Fe	8f	28	C	8f	4.06	.
6	Fe	8f	7	Fe	8f	2.52	.
6	Fe	8f	8	Fe	8f	2.69	.
6	Fe	8f	9	Fe	8f	4.02	.
6	Fe	8f	10	Fe	8f	4.05	.
6	Fe	8f	11	Fe	8f	4.29	.
6	Fe	8f	12	Fe	8f	4.42	.
6	Fe	8f	13	Fe	8f	6.19	.
6	Fe	8f	14	Fe	8f	5.55	.
6	Fe	8f	15	Fe	8f	4.93	.
6	Fe	8f	16	Fe	8f	6.22	.
6	Fe	8f	17	Fe	4e	4.31	.
6	Fe	8f	18	Fe	4e	5.10	.
6	Fe	8f	19	Fe	4e	2.47	.
6	Fe	8f	20	Fe	4e	3.55	.
6	Fe	8f	21	C	8f	1.95	.
6	Fe	8f	22	C	8f	2.26	.
6	Fe	8f	23	C	8f	3.46	.
6	Fe	8f	24	C	8f	1.95	.
6	Fe	8f	25	C	8f	5.03	.
6	Fe	8f	26	C	8f	4.09	.
6	Fe	8f	27	C	8f	4.06	.
6	Fe	8f	28	C	8f	4.98	.
7	Fe	8f	8	Fe	8f	4.67	.
7	Fe	8f	9	Fe	8f	2.65	.
7	Fe	8f	10	Fe	8f	2.55	.
7	Fe	8f	11	Fe	8f	6.19	.
7	Fe	8f	12	Fe	8f	2.64	.
7	Fe	8f	13	Fe	8f	4.29	.
7	Fe	8f	14	Fe	8f	4.42	.
7	Fe	8f	15	Fe	8f	5.10	.
7	Fe	8f	16	Fe	8f	4.31	.
7	Fe	8f	17	Fe	4e	6.22	.
7	Fe	8f	18	Fe	4e	2.64	.
7	Fe	8f	19	Fe	4e	4.78	.
7	Fe	8f	20	Fe	4e	4.84	.
7	Fe	8f	21	C	8f	3.94	.
7	Fe	8f	22	C	8f	1.96	.
7	Fe	8f	23	C	8f	2.01	.
7	Fe	8f	24	C	8f	3.56	.
7	Fe	8f	25	C	8f	3.71	.
7	Fe	8f	26	C	8f	5.81	.
7	Fe	8f	27	C	8f	5.79	.
7	Fe	8f	28	C	8f	2.67	.
8	Fe	8f	9	Fe	8f	4.78	.
8	Fe	8f	10	Fe	8f	4.84	.
8	Fe	8f	11	Fe	8f	2.64	.
8	Fe	8f	12	Fe	8f	6.19	.
8	Fe	8f	13	Fe	8f	4.42	.
8	Fe	8f	14	Fe	8f	4.29	.
8	Fe	8f	15	Fe	8f	4.31	.
8	Fe	8f	16	Fe	8f	5.10	.
8	Fe	8f	17	Fe	4e	2.64	.
8	Fe	8f	18	Fe	4e	6.22	.
8	Fe	8f	19	Fe	4e	2.65	.
8	Fe	8f	20	Fe	4e	2.55	.
8	Fe	8f	21	C	8f	1.96	.
8	Fe	8f	22	C	8f	3.94	.
8	Fe	8f	23	C	8f	3.56	.
8	Fe	8f	24	C	8f	2.01	.
8	Fe	8f	25	C	8f	5.81	.
8	Fe	8f	26	C	8f	3.71	.
8	Fe	8f	27	C	8f	2.67	.
8	Fe	8f	28	C	8f	5.79	.
9	Fe	8f	10	Fe	8f	2.57	.
9	Fe	8f	11	Fe	8f	4.84	.
9	Fe	8f	12	Fe	8f	2.55	.
9	Fe	8f	13	Fe	8f	3.55	.
9	Fe	8f	14	Fe	8f	4.05	.
9	Fe	8f	15	Fe	8f	4.02	.
9	Fe	8f	16	Fe	8f	2.47	.
9	Fe	8f	17	Fe	4e	4.78	.
9	Fe	8f	18	Fe	4e	2.65	.
9	Fe	8f	19	Fe	4e	6.22	.
9	Fe	8f	20	Fe	4e	6.23	.
9	Fe	8f	21	C	8f	4.60	.
9	Fe	8f	22	C	8f	2.01	.
9	Fe	8f	23	C	8f	2.03	.
9	Fe	8f	24	C	8f	5.27	.
9	Fe	8f	25	C	8f	2.01	.
9	Fe	8f	26	C	8f	4.60	.
9	Fe	8f	27	C	8f	5.27	.
9	Fe	8f	28	C	8f	2.03	.
10	Fe	8f	11	Fe	8f	4.78	.
10	Fe	8f	12	Fe	8f	2.65	.
10	Fe	8f	13	Fe	8f	2.47	.
10	Fe	8f	14	Fe	8f	4.02	.
10	Fe	8f	15	Fe	8f	4.05	.
10	Fe	8f	16	Fe	8f	3.55	.
10	Fe	8f	17	Fe	4e	4.84	.
10	Fe	8f	18	Fe	4e	2.55	.
10	Fe	8f	19	Fe	4e	6.23	.
10	Fe	8f	20	Fe	4e	6.22	.
10	Fe	8f	21	C	8f	5.27	.
10	Fe	8f	22	C	8f	2.03	.
10	Fe	8f	23	C	8f	2.01	.
10	Fe	8f	24	C	8f	4.60	.
10	Fe	8f	25	C	8f	2.03	.
10	Fe	8f	26	C	8f	5.27	.
10	Fe	8f	27	C	8f	4.60	.
10	Fe	8f	28	C	8f	2.01	.
11	Fe	8f	12	Fe	8f	4.67	.
11	Fe	8f	13	Fe	8f	2.52	.
11	Fe	8f	14	Fe	8f	2.69	.
11	Fe	8f	15	Fe	8f	2.71	.
11	Fe	8f	16	Fe	8f	2.58	.
11	Fe	8f	17	Fe	4e	2.61	.
11	Fe	8f	18	Fe	4e	3.81	.
11	Fe	8f	19	Fe	4e	2.55	.
11	Fe	8f	20	Fe	4e	2.65	.
11	Fe	8f	21	C	8f	2.67	.
11	Fe	8f	22	C	8f	5.79	.
11	Fe	8f	23	C	8f	5.81	.
11	Fe	8f	24	C	8f	3.71	.
11	Fe	8f	25	C	8f	3.56	.
11	Fe	8f	26	C	8f	2.01	.
11	Fe	8f	27	C	8f	1.96	.
11	Fe	8f	28	C	8f	3.94	.
12	Fe	8f	13	Fe	8f	2.69	.
12	Fe	8f	14	Fe	8f	2.52	.
12	Fe	8f	15	Fe	8f	2.58	.
12	Fe	8f	16	Fe	8f	2.71	.
12	Fe	8f	17	Fe	4e	3.81	.
12	Fe	8f	18	Fe	4e	2.61	.
12	Fe	8f	19	Fe	4e	4.84	.
12	Fe	8f	20	Fe	4e	4.78	.
12	Fe	8f	21	C	8f	5.79	.
12	Fe	8f	22	C	8f	2.67	.
12	Fe	8f	23	C	8f	3.71	.
12	Fe	8f	24	C	8f	5.81	.
12	Fe	8f	25	C	8f	2.01	.
12	Fe	8f	26	C	8f	3.56	.
12	Fe	8f	27	C	8f	3.94	.
12	Fe	8f	28	C	8f	1.96	.
13	Fe	8f	14	Fe	8f	2.50	.
13	Fe	8f	15	Fe	8f	2.48	.
13	Fe	8f	16	Fe	8f	2.60	.
13	Fe	8f	17	Fe	4e	2.58	.
13	Fe	8f	18	Fe	4e	2.71	.
13	Fe	8f	19	Fe	4e	4.05	.
13	Fe	8f	20	Fe	4e	4.02	.
13	Fe	8f	21	C	8f	4.98	.
13	Fe	8f	22	C	8f	4.06	.
13	Fe	8f	23	C	8f	4.09	.
13	Fe	8f	24	C	8f	5.03	.
13	Fe	8f	25	C	8f	1.95	.
13	Fe	8f	26	C	8f	3.46	.
13	Fe	8f	27	C	8f	2.26	.
13	Fe	8f	28	C	8f	1.95	.
14	Fe	8f	15	Fe	8f	2.60	.
14	Fe	8f	16	Fe	8f	2.48	.
14	Fe	8f	17	Fe	4e	2.71	.
14	Fe	8f	18	Fe	4e	2.58	.
14	Fe	8f	19	Fe	4e	3.55	.
14	Fe	8f	20	Fe	4e	2.47	.
14	Fe	8f	21	C	8f	4.06	.
14	Fe	8f	22	C	8f	4.98	.
14	Fe	8f	23	C	8f	5.03	.
14	Fe	8f	24	C	8f	4.09	.
14	Fe	8f	25	C	8f	3.46	.
14	Fe	8f	26	C	8f	1.95	.
14	Fe	8f	27	C	8f	1.95	.
14	Fe	8f	28	C	8f	2.26	.
15	Fe	8f	16	Fe	8f	2.50	.
15	Fe	8f	17	Fe	4e	2.69	.
15	Fe	8f	18	Fe	4e	2.52	.
15	Fe	8f	19	Fe	4e	2.47	.
15	Fe	8f	20	Fe	4e	3.55	.
15	Fe	8f	21	C	8f	4.09	.
15	Fe	8f	22	C	8f	5.03	.
15	Fe	8f	23	C	8f	4.98	.
15	Fe	8f	24	C	8f	4.06	.
15	Fe	8f	25	C	8f	2.26	.
15	Fe	8f	26	C	8f	1.95	.
15	Fe	8f	27	C	8f	1.95	.
15	Fe	8f	28	C	8f	3.46	.
16	Fe	8f	17	Fe	4e	2.52	.
16	Fe	8f	18	Fe	4e	2.69	.
16	Fe	8f	19	Fe	4e	4.02	.
16	Fe	8f	20	Fe	4e	4.05	.
16	Fe	8f	21	C	8f	5.03	.
16	Fe	8f	22	C	8f	4.09	.
16	Fe	8f	23	C	8f	4.06	.
16	Fe	8f	24	C	8f	4.98	.
16	Fe	8f	25	C	8f	1.95	.
16	Fe	8f	26	C	8f	2.26	.
16	Fe	8f	27	C	8f	3.46	.
16	Fe	8f	28	C	8f	1.95	.
17	Fe	4e	18	Fe	4e	4.67	.
17	Fe	4e	19	Fe	4e	2.65	.
17	Fe	4e	20	Fe	4e	2.55	.
17	Fe	4e	21	C	8f	3.71	.
17	Fe	4e	22	C	8f	5.81	.
17	Fe	4e	23	C	8f	5.79	.
17	Fe	4e	24	C	8f	2.67	.
17	Fe	4e	25	C	8f	3.94	.
17	Fe	4e	26	C	8f	1.96	.
17	Fe	4e	27	C	8f	2.01	.
17	Fe	4e	28	C	8f	3.56	.
18	Fe	4e	19	Fe	4e	4.78	.
18	Fe	4e	20	Fe	4e	4.84	.
18	Fe	4e	21	C	8f	5.81	.
18	Fe	4e	22	C	8f	3.71	.
18	Fe	4e	23	C	8f	2.67	.
18	Fe	4e	24	C	8f	5.79	.
18	Fe	4e	25	C	8f	1.96	.
18	Fe	4e	26	C	8f	3.94	.
18	Fe	4e	27	C	8f	3.56	.
18	Fe	4e	28	C	8f	2.01	.
19	Fe	4e	20	Fe	4e	2.57	.
19	Fe	4e	21	C	8f	2.01	.
19	Fe	4e	22	C	8f	4.60	.
19	Fe	4e	23	C	8f	5.27	.
19	Fe	4e	24	C	8f	2.03	.
19	Fe	4e	25	C	8f	4.60	.
19	Fe	4e	26	C	8f	2.01	.
19	Fe	4e	27	C	8f	2.03	.
19	Fe	4e	28	C	8f	5.27	.
20	Fe	4e	21	C	8f	2.03	.
20	Fe	4e	22	C	8f	5.27	.
20	Fe	4e	23	C	8f	4.60	.
20	Fe	4e	24	C	8f	2.01	.
20	Fe	4e	25	C	8f	5.27	.
20	Fe	4e	26	C	8f	2.03	.
20	Fe	4e	27	C	8f	2.01	.
20	Fe	4e	28	C	8f	4.60	.
21	C	8f	22	C	8f	4.08	.
21	C	8f	23	C	8f	3.42	.
21	C	8f	24	C	8f	3.00	.
21	C	8f	25	C	8f	6.22	.
21	C	8f	26	C	8f	3.31	.
21	C	8f	27	C	8f	3.12	.
21	C	8f	28	C	8f	6.03	.
22	C	8f	23	C	8f	3.00	.
22	C	8f	24	C	8f	3.42	.
22	C	8f	25	C	8f	3.31	.
22	C	8f	26	C	8f	6.22	.
22	C	8f	27	C	8f	6.03	.
22	C	8f	28	C	8f	3.12	.
23	C	8f	24	C	8f	4.08	.
23	C	8f	25	C	8f	3.12	.
23	C	8f	26	C	8f	6.03	.
23	C	8f	27	C	8f	6.22	.
23	C	8f	28	C	8f	3.31	.
24	C	8f	25	C	8f	6.03	.
24	C	8f	26	C	8f	3.12	.
24	C	8f	27	C	8f	3.31	.
24	C	8f	28	C	8f	6.22	.
25	C	8f	26	C	8f	4.08	.
25	C	8f	27	C	8f	3.42	.
25	C	8f	28	C	8f	3.00	.
26	C	8f	27	C	8f	3.00	.
26	C	8f	28	C	8f	3.42	.
27	C	8f	28	C	8f	4.08	.

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) = (4, 12, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe5C2

ID:

MMD-1213

Explore database:

Compounds with the same formula: Fe5C2 (2 entries found)

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

Space group:

Crystal system

monoclinic

Space group number

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

Structure data:

Normalized formula

Fe5C2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

11.6026

b (Å)

4.5073

c (Å)

4.9896

α (deg.)

90.000

β (deg.)

97.575

γ (deg.)

90.000

Volume (Å3)

258.663

Density (g/cm3)

7.787

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

17.1 meV/atom

Formation energy above hull

17.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe5C2

2 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

33.70 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.52 T (= 1209.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.17 MJ/m3 (= -1.88 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.91 MJ/m3 (= -1.46 meV/cell)

Magnetic anisotropy constant, Kb-a

0.26 MJ/m3 (= 0.42 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.80

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

Site-resolved magnetic moments:

Fe₅C₂

Compounds with the same formula: Fe₅C₂ (2 entries found)

Fe₅C₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₅C₂

33.70 μ_B/cell

1.20 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

-1.17 MJ/m³ (= -1.88 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.91 MJ/m³ (= -1.46 meV/cell)

Magnetic anisotropy constant, K^b-a

0.26 MJ/m³ (= 0.42 meV/cell)