NovoMag Database

Material:

Fe₂Co₃N

ID:

MMD-434

Explore database:

Compounds with the same formula: Fe₂Co₃N (13 entries found)

Compounds with the same elements: Fe-Co-N (272 entries found)

Space group:

Crystal system	orthorhombic
Space group number	38
Hermann-Mauguin	Amm2
Hall	A 2 -2
Point group	mm2

Structure data:

Normalized formula	Fe₂Co₃N
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	12
Structure search	AGA search

Lattice parameters:

a (Å)	3.7450
b (Å)	3.7370
c (Å)	18.0694
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	252.883
Density (g/cm³)	7.945

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-8.3 meV/atom
Formation energy above hull	58.7 meV/atom

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe₂Co₃N	13 entries found
Compounds with the same elements: Fe-Co-N	272 entries found
Binary compounds in Fe-Co system	11 entries found
Binary compounds in Fe-N system	38 entries found
Binary compounds in Co-N system	183 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	36.33 μ_B/cell
Averaged magnetic moment	1.51 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.67 T (= 1328.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.39 MJ/m³ (= 2.19 meV/cell)
Magnetic anisotropy constant, K^b-c	1.67 MJ/m³ (= 2.63 meV/cell)
Magnetic anisotropy constant, K^b-a	0.28 MJ/m³ (= 0.44 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.79

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	N	2a	0.000000	0.000000	0.000000	0.05	.	.
2	N	2a	0.000000	0.500000	0.500000	0.05	.	.
3	N	2a	0.000000	0.000000	0.792710	0.06	.	.
4	N	2a	0.000000	0.500000	0.292710	0.06	.	.
5	Co	2a	0.000000	0.000000	0.690470	1.23	.	.
6	Co	2a	0.000000	0.500000	0.190470	1.23	.	.
7	Co	2b	0.500000	0.000000	0.999170	1.24	.	.
8	Co	2b	0.500000	0.500000	0.499170	1.24	.	.
9	Co	2a	0.000000	0.000000	0.896710	1.25	.	.
10	Co	2a	0.000000	0.500000	0.396710	1.25	.	.
11	Co	2b	0.500000	0.000000	0.600000	1.75	.	.
12	Co	2b	0.500000	0.500000	0.100000	1.75	.	.
13	Co	2a	0.000000	0.000000	0.294400	1.16	.	.
14	Co	2a	0.000000	0.500000	0.794400	1.16	.	.
15	Co	2a	0.000000	0.000000	0.102510	1.25	.	.
16	Co	2a	0.000000	0.500000	0.602510	1.25	.	.
17	Fe	2b	0.500000	0.000000	0.395960	2.75	.	.
18	Fe	2b	0.500000	0.500000	0.895960	2.75	.	.
19	Fe	2b	0.500000	0.000000	0.794810	1.94	.	.
20	Fe	2b	0.500000	0.500000	0.294810	1.94	.	.
21	Fe	2a	0.000000	0.000000	0.500230	1.99	.	.
22	Fe	2a	0.000000	0.500000	0.000230	1.99	.	.
23	Fe	2b	0.500000	0.000000	0.191020	2.58	.	.
24	Fe	2b	0.500000	0.500000	0.691020	2.58	.	.

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	N	2a	2	N	2a	9.23	.
1	N	2a	3	N	2a	3.75	.
1	N	2a	4	N	2a	5.61	.
1	N	2a	5	Co	2a	5.59	.
1	N	2a	6	Co	2a	3.92	.
1	N	2a	7	Co	2b	1.87	.
1	N	2a	8	Co	2b	9.40	.
1	N	2a	9	Co	2a	1.87	.
1	N	2a	10	Co	2a	7.41	.
1	N	2a	11	Co	2b	7.47	.
1	N	2a	12	Co	2b	3.20	.
1	N	2a	13	Co	2a	5.32	.
1	N	2a	14	Co	2a	4.16	.
1	N	2a	15	Co	2a	1.85	.
1	N	2a	16	Co	2a	7.42	.
1	N	2a	17	Fe	2b	7.40	.
1	N	2a	18	Fe	2b	3.25	.
1	N	2a	19	Fe	2b	4.15	.
1	N	2a	20	Fe	2b	5.95	.
1	N	2a	21	Fe	2a	9.03	.
1	N	2a	22	Fe	2a	1.87	.
1	N	2a	23	Fe	2b	3.93	.
1	N	2a	24	Fe	2b	6.18	.
2	N	2a	3	N	2a	5.61	.
2	N	2a	4	N	2a	3.75	.
2	N	2a	5	Co	2a	3.92	.
2	N	2a	6	Co	2a	5.59	.
2	N	2a	7	Co	2b	9.40	.
2	N	2a	8	Co	2b	1.87	.
2	N	2a	9	Co	2a	7.41	.
2	N	2a	10	Co	2a	1.87	.
2	N	2a	11	Co	2b	3.20	.
2	N	2a	12	Co	2b	7.47	.
2	N	2a	13	Co	2a	4.16	.
2	N	2a	14	Co	2a	5.32	.
2	N	2a	15	Co	2a	7.42	.
2	N	2a	16	Co	2a	1.85	.
2	N	2a	17	Fe	2b	3.25	.
2	N	2a	18	Fe	2b	7.40	.
2	N	2a	19	Fe	2b	5.95	.
2	N	2a	20	Fe	2b	4.15	.
2	N	2a	21	Fe	2a	1.87	.
2	N	2a	22	Fe	2a	9.03	.
2	N	2a	23	Fe	2b	6.18	.
2	N	2a	24	Fe	2b	3.93	.
3	N	2a	4	N	2a	9.23	.
3	N	2a	5	Co	2a	1.85	.
3	N	2a	6	Co	2a	7.43	.
3	N	2a	7	Co	2b	4.17	.
3	N	2a	8	Co	2b	5.93	.
3	N	2a	9	Co	2a	1.88	.
3	N	2a	10	Co	2a	7.40	.
3	N	2a	11	Co	2b	3.95	.
3	N	2a	12	Co	2b	6.15	.
3	N	2a	13	Co	2a	9.00	.
3	N	2a	14	Co	2a	1.87	.
3	N	2a	15	Co	2a	5.60	.
3	N	2a	16	Co	2a	3.91	.
3	N	2a	17	Fe	2b	7.41	.
3	N	2a	18	Fe	2b	3.24	.
3	N	2a	19	Fe	2b	1.87	.
3	N	2a	20	Fe	2b	9.38	.
3	N	2a	21	Fe	2a	5.28	.
3	N	2a	22	Fe	2a	4.19	.
3	N	2a	23	Fe	2b	7.44	.
3	N	2a	24	Fe	2b	3.22	.
4	N	2a	5	Co	2a	7.43	.
4	N	2a	6	Co	2a	1.85	.
4	N	2a	7	Co	2b	5.93	.
4	N	2a	8	Co	2b	4.17	.
4	N	2a	9	Co	2a	7.40	.
4	N	2a	10	Co	2a	1.88	.
4	N	2a	11	Co	2b	6.15	.
4	N	2a	12	Co	2b	3.95	.
4	N	2a	13	Co	2a	1.87	.
4	N	2a	14	Co	2a	9.00	.
4	N	2a	15	Co	2a	3.91	.
4	N	2a	16	Co	2a	5.60	.
4	N	2a	17	Fe	2b	3.24	.
4	N	2a	18	Fe	2b	7.41	.
4	N	2a	19	Fe	2b	9.38	.
4	N	2a	20	Fe	2b	1.87	.
4	N	2a	21	Fe	2a	4.19	.
4	N	2a	22	Fe	2a	5.28	.
4	N	2a	23	Fe	2b	3.22	.
4	N	2a	24	Fe	2b	7.44	.
5	Co	2a	6	Co	2a	9.23	.
5	Co	2a	7	Co	2b	5.88	.
5	Co	2a	8	Co	2b	4.35	.
5	Co	2a	9	Co	2a	3.73	.
5	Co	2a	10	Co	2a	5.63	.
5	Co	2a	11	Co	2b	2.49	.
5	Co	2a	12	Co	2b	7.86	.
5	Co	2a	13	Co	2a	7.16	.
5	Co	2a	14	Co	2a	2.65	.
5	Co	2a	15	Co	2a	7.45	.
5	Co	2a	16	Co	2a	2.45	.
5	Co	2a	17	Fe	2b	5.64	.
5	Co	2a	18	Fe	2b	4.56	.
5	Co	2a	19	Fe	2b	2.66	.
5	Co	2a	20	Fe	2b	7.62	.
5	Co	2a	21	Fe	2a	3.44	.
5	Co	2a	22	Fe	2a	5.90	.
5	Co	2a	23	Fe	2b	9.22	.
5	Co	2a	24	Fe	2b	2.65	.
6	Co	2a	7	Co	2b	4.35	.
6	Co	2a	8	Co	2b	5.88	.
6	Co	2a	9	Co	2a	5.63	.
6	Co	2a	10	Co	2a	3.73	.
6	Co	2a	11	Co	2b	7.86	.
6	Co	2a	12	Co	2b	2.49	.
6	Co	2a	13	Co	2a	2.65	.
6	Co	2a	14	Co	2a	7.16	.
6	Co	2a	15	Co	2a	2.45	.
6	Co	2a	16	Co	2a	7.45	.
6	Co	2a	17	Fe	2b	4.56	.
6	Co	2a	18	Fe	2b	5.64	.
6	Co	2a	19	Fe	2b	7.62	.
6	Co	2a	20	Fe	2b	2.66	.
6	Co	2a	21	Fe	2a	5.90	.
6	Co	2a	22	Fe	2a	3.44	.
6	Co	2a	23	Fe	2b	2.65	.
6	Co	2a	24	Fe	2b	9.22	.
7	Co	2b	8	Co	2b	9.23	.
7	Co	2b	9	Co	2a	2.63	.
7	Co	2b	10	Co	2a	7.65	.
7	Co	2b	11	Co	2b	7.21	.
7	Co	2b	12	Co	2b	2.61	.
7	Co	2b	13	Co	2a	5.65	.
7	Co	2b	14	Co	2a	4.55	.
7	Co	2b	15	Co	2a	2.64	.
7	Co	2b	16	Co	2a	7.64	.
7	Co	2b	17	Fe	2b	7.17	.
7	Co	2b	18	Fe	2b	2.64	.
7	Co	2b	19	Fe	2b	3.69	.
7	Co	2b	20	Fe	2b	5.66	.
7	Co	2b	21	Fe	2a	9.21	.
7	Co	2b	22	Fe	2a	2.65	.
7	Co	2b	23	Fe	2b	3.47	.
7	Co	2b	24	Fe	2b	5.87	.
8	Co	2b	9	Co	2a	7.65	.
8	Co	2b	10	Co	2a	2.63	.
8	Co	2b	11	Co	2b	2.61	.
8	Co	2b	12	Co	2b	7.21	.
8	Co	2b	13	Co	2a	4.55	.
8	Co	2b	14	Co	2a	5.65	.
8	Co	2b	15	Co	2a	7.64	.
8	Co	2b	16	Co	2a	2.64	.
8	Co	2b	17	Fe	2b	2.64	.
8	Co	2b	18	Fe	2b	7.17	.
8	Co	2b	19	Fe	2b	5.66	.
8	Co	2b	20	Fe	2b	3.69	.
8	Co	2b	21	Fe	2a	2.65	.
8	Co	2b	22	Fe	2a	9.21	.
8	Co	2b	23	Fe	2b	5.87	.
8	Co	2b	24	Fe	2b	3.47	.
9	Co	2a	10	Co	2a	9.23	.
9	Co	2a	11	Co	2b	5.68	.
9	Co	2a	12	Co	2b	4.53	.
9	Co	2a	13	Co	2a	7.19	.
9	Co	2a	14	Co	2a	2.63	.
9	Co	2a	15	Co	2a	3.72	.
9	Co	2a	16	Co	2a	5.63	.
9	Co	2a	17	Fe	2b	9.21	.
9	Co	2a	18	Fe	2b	2.65	.
9	Co	2a	19	Fe	2b	2.63	.
9	Co	2a	20	Fe	2b	7.66	.
9	Co	2a	21	Fe	2a	7.16	.
9	Co	2a	22	Fe	2a	2.64	.
9	Co	2a	23	Fe	2b	5.64	.
9	Co	2a	24	Fe	2b	4.56	.
10	Co	2a	11	Co	2b	4.53	.
10	Co	2a	12	Co	2b	5.68	.
10	Co	2a	13	Co	2a	2.63	.
10	Co	2a	14	Co	2a	7.19	.
10	Co	2a	15	Co	2a	5.63	.
10	Co	2a	16	Co	2a	3.72	.
10	Co	2a	17	Fe	2b	2.65	.
10	Co	2a	18	Fe	2b	9.21	.
10	Co	2a	19	Fe	2b	7.66	.
10	Co	2a	20	Fe	2b	2.63	.
10	Co	2a	21	Fe	2a	2.64	.
10	Co	2a	22	Fe	2a	7.16	.
10	Co	2a	23	Fe	2b	4.56	.
10	Co	2a	24	Fe	2b	5.64	.
11	Co	2b	12	Co	2b	9.23	.
11	Co	2b	13	Co	2a	5.83	.
11	Co	2b	14	Co	2a	4.40	.
11	Co	2b	15	Co	2a	9.18	.
11	Co	2b	16	Co	2a	2.65	.
11	Co	2b	17	Fe	2b	3.69	.
11	Co	2b	18	Fe	2b	5.66	.
11	Co	2b	19	Fe	2b	3.52	.
11	Co	2b	20	Fe	2b	5.82	.
11	Co	2b	21	Fe	2a	2.60	.
11	Co	2b	22	Fe	2a	7.70	.
11	Co	2b	23	Fe	2b	7.39	.
11	Co	2b	24	Fe	2b	2.49	.
12	Co	2b	13	Co	2a	4.40	.
12	Co	2b	14	Co	2a	5.83	.
12	Co	2b	15	Co	2a	2.65	.
12	Co	2b	16	Co	2a	9.18	.
12	Co	2b	17	Fe	2b	5.66	.
12	Co	2b	18	Fe	2b	3.69	.
12	Co	2b	19	Fe	2b	5.82	.
12	Co	2b	20	Fe	2b	3.52	.
12	Co	2b	21	Fe	2a	7.70	.
12	Co	2b	22	Fe	2a	2.60	.
12	Co	2b	23	Fe	2b	2.49	.
12	Co	2b	24	Fe	2b	7.39	.
13	Co	2a	14	Co	2a	9.23	.
13	Co	2a	15	Co	2a	3.47	.
13	Co	2a	16	Co	2a	5.87	.
13	Co	2a	17	Fe	2b	2.62	.
13	Co	2a	18	Fe	2b	7.67	.
13	Co	2a	19	Fe	2b	9.22	.
13	Co	2a	20	Fe	2b	2.65	.
13	Co	2a	21	Fe	2a	3.72	.
13	Co	2a	22	Fe	2a	5.63	.
13	Co	2a	23	Fe	2b	2.64	.
13	Co	2a	24	Fe	2b	7.64	.
14	Co	2a	15	Co	2a	5.87	.
14	Co	2a	16	Co	2a	3.47	.
14	Co	2a	17	Fe	2b	7.67	.
14	Co	2a	18	Fe	2b	2.62	.
14	Co	2a	19	Fe	2b	2.65	.
14	Co	2a	20	Fe	2b	9.22	.
14	Co	2a	21	Fe	2a	5.63	.
14	Co	2a	22	Fe	2a	3.72	.
14	Co	2a	23	Fe	2b	7.64	.
14	Co	2a	24	Fe	2b	2.64	.
15	Co	2a	16	Co	2a	9.23	.
15	Co	2a	17	Fe	2b	5.62	.
15	Co	2a	18	Fe	2b	4.57	.
15	Co	2a	19	Fe	2b	5.87	.
15	Co	2a	20	Fe	2b	4.37	.
15	Co	2a	21	Fe	2a	7.19	.
15	Co	2a	22	Fe	2a	2.63	.
15	Co	2a	23	Fe	2b	2.46	.
15	Co	2a	24	Fe	2b	7.89	.
16	Co	2a	17	Fe	2b	4.57	.
16	Co	2a	18	Fe	2b	5.62	.
16	Co	2a	19	Fe	2b	4.37	.
16	Co	2a	20	Fe	2b	5.87	.
16	Co	2a	21	Fe	2a	2.63	.
16	Co	2a	22	Fe	2a	7.19	.
16	Co	2a	23	Fe	2b	7.89	.
16	Co	2a	24	Fe	2b	2.46	.
17	Fe	2b	18	Fe	2b	9.23	.
17	Fe	2b	19	Fe	2b	7.21	.
17	Fe	2b	20	Fe	2b	2.61	.
17	Fe	2b	21	Fe	2a	2.66	.
17	Fe	2b	22	Fe	2a	7.62	.
17	Fe	2b	23	Fe	2b	3.70	.
17	Fe	2b	24	Fe	2b	5.65	.
18	Fe	2b	19	Fe	2b	2.61	.
18	Fe	2b	20	Fe	2b	7.21	.
18	Fe	2b	21	Fe	2a	7.62	.
18	Fe	2b	22	Fe	2a	2.66	.
18	Fe	2b	23	Fe	2b	5.65	.
18	Fe	2b	24	Fe	2b	3.70	.
19	Fe	2b	20	Fe	2b	9.23	.
19	Fe	2b	21	Fe	2a	5.64	.
19	Fe	2b	22	Fe	2a	4.56	.
19	Fe	2b	23	Fe	2b	7.16	.
19	Fe	2b	24	Fe	2b	2.65	.
20	Fe	2b	21	Fe	2a	4.56	.
20	Fe	2b	22	Fe	2a	5.64	.
20	Fe	2b	23	Fe	2b	2.65	.
20	Fe	2b	24	Fe	2b	7.16	.
21	Fe	2a	22	Fe	2a	9.23	.
21	Fe	2a	23	Fe	2b	5.89	.
21	Fe	2a	24	Fe	2b	4.35	.
22	Fe	2a	23	Fe	2b	4.35	.
22	Fe	2a	24	Fe	2b	5.89	.
23	Fe	2b	24	Fe	2b	9.23	.

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) = (16, 16, 4) 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:

Fe2Co3N

ID:

MMD-434

Explore database:

Compounds with the same formula: Fe2Co3N (13 entries found)

Compounds with the same elements: Fe-Co-N (272 entries found)

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe2Co3N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.7450

b (Å)

3.7370

c (Å)

18.0694

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

252.883

Density (g/cm3)

7.945

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-8.3 meV/atom

Formation energy above hull

58.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe2Co3N

13 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.33 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.67 T (= 1328.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.39 MJ/m3 (= 2.19 meV/cell)

Magnetic anisotropy constant, Kb-c

1.67 MJ/m3 (= 2.63 meV/cell)

Magnetic anisotropy constant, Kb-a

0.28 MJ/m3 (= 0.44 meV/cell)

Fe₂Co₃N

Compounds with the same formula: Fe₂Co₃N (13 entries found)

Fe₂Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₂Co₃N

36.33 μ_B/cell

1.51 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.67 T (= 1328.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.39 MJ/m³ (= 2.19 meV/cell)

Magnetic anisotropy constant, K^b-c

1.67 MJ/m³ (= 2.63 meV/cell)

Magnetic anisotropy constant, K^b-a

0.28 MJ/m³ (= 0.44 meV/cell)