NovoMag Database

Material:

FeCo₄N

ID:

MMD-35

Explore database:

Compounds with the same formula: FeCo₄N (10 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	FeCo₄N
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)	3.7317
b (Å)	3.7296
c (Å)	17.9722
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	250.136
Density (g/cm³)	8.115

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	25.3 meV/atom
Formation energy above hull	69.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo₄N	10 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	33.45 μ_B/cell
Averaged magnetic moment	1.39 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.56 T (= 1241.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.99 MJ/m³ (= 1.55 meV/cell)
Magnetic anisotropy constant, K^b-c	1.02 MJ/m³ (= 1.59 meV/cell)
Magnetic anisotropy constant, K^b-a	0.03 MJ/m³ (= 0.04 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.72

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	0.792280	0.05	.	.
4	N	2a	0.000000	0.500000	0.292280	0.05	.	.
5	Co	2b	0.500000	0.000000	0.395960	1.85	.	.
6	Co	2b	0.500000	0.500000	0.895960	1.85	.	.
7	Co	2a	0.000000	0.000000	0.689000	1.37	.	.
8	Co	2a	0.000000	0.500000	0.189000	1.37	.	.
9	Co	2b	0.500000	0.000000	0.997910	1.24	.	.
10	Co	2b	0.500000	0.500000	0.497910	1.24	.	.
11	Co	2a	0.000000	0.000000	0.896040	1.32	.	.
12	Co	2a	0.000000	0.500000	0.396040	1.32	.	.
13	Co	2b	0.500000	0.000000	0.601720	1.77	.	.
14	Co	2b	0.500000	0.500000	0.101720	1.77	.	.
15	Co	2a	0.000000	0.000000	0.294110	1.22	.	.
16	Co	2a	0.000000	0.500000	0.794110	1.22	.	.
17	Co	2a	0.000000	0.000000	0.103350	1.36	.	.
18	Co	2a	0.000000	0.500000	0.603350	1.36	.	.
19	Co	2b	0.500000	0.000000	0.189910	1.77	.	.
20	Co	2b	0.500000	0.500000	0.689910	1.77	.	.
21	Fe	2b	0.500000	0.000000	0.793840	2.10	.	.
22	Fe	2b	0.500000	0.500000	0.293840	2.10	.	.
23	Fe	2a	0.000000	0.000000	0.497870	2.08	.	.
24	Fe	2a	0.000000	0.500000	0.997870	2.08	.	.

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	9.18	.
1	N	2a	3	N	2a	3.73	.
1	N	2a	4	N	2a	5.57	.
1	N	2a	5	Co	2b	7.36	.
1	N	2a	6	Co	2b	3.23	.
1	N	2a	7	Co	2a	5.59	.
1	N	2a	8	Co	2a	3.87	.
1	N	2a	9	Co	2b	1.87	.
1	N	2a	10	Co	2b	9.33	.
1	N	2a	11	Co	2a	1.87	.
1	N	2a	12	Co	2a	7.36	.
1	N	2a	13	Co	2b	7.40	.
1	N	2a	14	Co	2b	3.21	.
1	N	2a	15	Co	2a	5.29	.
1	N	2a	16	Co	2a	4.14	.
1	N	2a	17	Co	2a	1.86	.
1	N	2a	18	Co	2a	7.37	.
1	N	2a	19	Co	2b	3.89	.
1	N	2a	20	Co	2b	6.17	.
1	N	2a	21	Fe	2b	4.15	.
1	N	2a	22	Fe	2b	5.90	.
1	N	2a	23	Fe	2a	8.95	.
1	N	2a	24	Fe	2a	1.87	.
2	N	2a	3	N	2a	5.57	.
2	N	2a	4	N	2a	3.73	.
2	N	2a	5	Co	2b	3.23	.
2	N	2a	6	Co	2b	7.36	.
2	N	2a	7	Co	2a	3.87	.
2	N	2a	8	Co	2a	5.59	.
2	N	2a	9	Co	2b	9.33	.
2	N	2a	10	Co	2b	1.87	.
2	N	2a	11	Co	2a	7.36	.
2	N	2a	12	Co	2a	1.87	.
2	N	2a	13	Co	2b	3.21	.
2	N	2a	14	Co	2b	7.40	.
2	N	2a	15	Co	2a	4.14	.
2	N	2a	16	Co	2a	5.29	.
2	N	2a	17	Co	2a	7.37	.
2	N	2a	18	Co	2a	1.86	.
2	N	2a	19	Co	2b	6.17	.
2	N	2a	20	Co	2b	3.89	.
2	N	2a	21	Fe	2b	5.90	.
2	N	2a	22	Fe	2b	4.15	.
2	N	2a	23	Fe	2a	1.87	.
2	N	2a	24	Fe	2a	8.95	.
3	N	2a	4	N	2a	9.18	.
3	N	2a	5	Co	2b	7.36	.
3	N	2a	6	Co	2b	3.23	.
3	N	2a	7	Co	2a	1.86	.
3	N	2a	8	Co	2a	7.37	.
3	N	2a	9	Co	2b	4.14	.
3	N	2a	10	Co	2b	5.91	.
3	N	2a	11	Co	2a	1.86	.
3	N	2a	12	Co	2a	7.36	.
3	N	2a	13	Co	2b	3.90	.
3	N	2a	14	Co	2b	6.16	.
3	N	2a	15	Co	2a	8.95	.
3	N	2a	16	Co	2a	1.87	.
3	N	2a	17	Co	2a	5.59	.
3	N	2a	18	Co	2a	3.87	.
3	N	2a	19	Co	2b	7.39	.
3	N	2a	20	Co	2b	3.22	.
3	N	2a	21	Fe	2b	1.87	.
3	N	2a	22	Fe	2b	9.34	.
3	N	2a	23	Fe	2a	5.29	.
3	N	2a	24	Fe	2a	4.14	.
4	N	2a	5	Co	2b	3.23	.
4	N	2a	6	Co	2b	7.36	.
4	N	2a	7	Co	2a	7.37	.
4	N	2a	8	Co	2a	1.86	.
4	N	2a	9	Co	2b	5.91	.
4	N	2a	10	Co	2b	4.14	.
4	N	2a	11	Co	2a	7.36	.
4	N	2a	12	Co	2a	1.86	.
4	N	2a	13	Co	2b	6.16	.
4	N	2a	14	Co	2b	3.90	.
4	N	2a	15	Co	2a	1.87	.
4	N	2a	16	Co	2a	8.95	.
4	N	2a	17	Co	2a	3.87	.
4	N	2a	18	Co	2a	5.59	.
4	N	2a	19	Co	2b	3.22	.
4	N	2a	20	Co	2b	7.39	.
4	N	2a	21	Fe	2b	9.34	.
4	N	2a	22	Fe	2b	1.87	.
4	N	2a	23	Fe	2a	4.14	.
4	N	2a	24	Fe	2a	5.29	.
5	Co	2b	6	Co	2b	9.18	.
5	Co	2b	7	Co	2a	5.59	.
5	Co	2b	8	Co	2a	4.56	.
5	Co	2b	9	Co	2b	7.15	.
5	Co	2b	10	Co	2b	2.61	.
5	Co	2b	11	Co	2a	9.18	.
5	Co	2b	12	Co	2a	2.64	.
5	Co	2b	13	Co	2b	3.70	.
5	Co	2b	14	Co	2b	5.61	.
5	Co	2b	15	Co	2a	2.61	.
5	Co	2b	16	Co	2a	7.63	.
5	Co	2b	17	Co	2a	5.58	.
5	Co	2b	18	Co	2a	4.57	.
5	Co	2b	19	Co	2b	3.70	.
5	Co	2b	20	Co	2b	5.60	.
5	Co	2b	21	Fe	2b	7.15	.
5	Co	2b	22	Fe	2b	2.62	.
5	Co	2b	23	Fe	2a	2.61	.
5	Co	2b	24	Fe	2a	7.63	.
6	Co	2b	7	Co	2a	4.56	.
6	Co	2b	8	Co	2a	5.59	.
6	Co	2b	9	Co	2b	2.61	.
6	Co	2b	10	Co	2b	7.15	.
6	Co	2b	11	Co	2a	2.64	.
6	Co	2b	12	Co	2a	9.18	.
6	Co	2b	13	Co	2b	5.61	.
6	Co	2b	14	Co	2b	3.70	.
6	Co	2b	15	Co	2a	7.63	.
6	Co	2b	16	Co	2a	2.61	.
6	Co	2b	17	Co	2a	4.57	.
6	Co	2b	18	Co	2a	5.58	.
6	Co	2b	19	Co	2b	5.60	.
6	Co	2b	20	Co	2b	3.70	.
6	Co	2b	21	Fe	2b	2.62	.
6	Co	2b	22	Fe	2b	7.15	.
6	Co	2b	23	Fe	2a	7.63	.
6	Co	2b	24	Fe	2a	2.61	.
7	Co	2a	8	Co	2a	9.18	.
7	Co	2a	9	Co	2b	5.86	.
7	Co	2a	10	Co	2b	4.33	.
7	Co	2a	11	Co	2a	3.72	.
7	Co	2a	12	Co	2a	5.59	.
7	Co	2a	13	Co	2b	2.44	.
7	Co	2a	14	Co	2b	7.87	.
7	Co	2a	15	Co	2a	7.10	.
7	Co	2a	16	Co	2a	2.65	.
7	Co	2a	17	Co	2a	7.45	.
7	Co	2a	18	Co	2a	2.42	.
7	Co	2a	19	Co	2b	9.16	.
7	Co	2a	20	Co	2b	2.64	.
7	Co	2a	21	Fe	2b	2.65	.
7	Co	2a	22	Fe	2b	7.58	.
7	Co	2a	23	Fe	2a	3.44	.
7	Co	2a	24	Fe	2a	5.86	.
8	Co	2a	9	Co	2b	4.33	.
8	Co	2a	10	Co	2b	5.86	.
8	Co	2a	11	Co	2a	5.59	.
8	Co	2a	12	Co	2a	3.72	.
8	Co	2a	13	Co	2b	7.87	.
8	Co	2a	14	Co	2b	2.44	.
8	Co	2a	15	Co	2a	2.65	.
8	Co	2a	16	Co	2a	7.10	.
8	Co	2a	17	Co	2a	2.42	.
8	Co	2a	18	Co	2a	7.45	.
8	Co	2a	19	Co	2b	2.64	.
8	Co	2a	20	Co	2b	9.16	.
8	Co	2a	21	Fe	2b	7.58	.
8	Co	2a	22	Fe	2b	2.65	.
8	Co	2a	23	Fe	2a	5.86	.
8	Co	2a	24	Fe	2a	3.44	.
9	Co	2b	10	Co	2b	9.18	.
9	Co	2b	11	Co	2a	2.61	.
9	Co	2b	12	Co	2a	7.63	.
9	Co	2b	13	Co	2b	7.12	.
9	Co	2b	14	Co	2b	2.64	.
9	Co	2b	15	Co	2a	5.64	.
9	Co	2b	16	Co	2a	4.51	.
9	Co	2b	17	Co	2a	2.66	.
9	Co	2b	18	Co	2a	7.57	.
9	Co	2b	19	Co	2b	3.45	.
9	Co	2b	20	Co	2b	5.84	.
9	Co	2b	21	Fe	2b	3.67	.
9	Co	2b	22	Fe	2b	5.64	.
9	Co	2b	23	Fe	2a	9.18	.
9	Co	2b	24	Fe	2a	2.64	.
10	Co	2b	11	Co	2a	7.63	.
10	Co	2b	12	Co	2a	2.61	.
10	Co	2b	13	Co	2b	2.64	.
10	Co	2b	14	Co	2b	7.12	.
10	Co	2b	15	Co	2a	4.51	.
10	Co	2b	16	Co	2a	5.64	.
10	Co	2b	17	Co	2a	7.57	.
10	Co	2b	18	Co	2a	2.66	.
10	Co	2b	19	Co	2b	5.84	.
10	Co	2b	20	Co	2b	3.45	.
10	Co	2b	21	Fe	2b	5.64	.
10	Co	2b	22	Fe	2b	3.67	.
10	Co	2b	23	Fe	2a	2.64	.
10	Co	2b	24	Fe	2a	9.18	.
11	Co	2a	12	Co	2a	9.18	.
11	Co	2a	13	Co	2b	5.61	.
11	Co	2a	14	Co	2b	4.54	.
11	Co	2a	15	Co	2a	7.15	.
11	Co	2a	16	Co	2a	2.61	.
11	Co	2a	17	Co	2a	3.73	.
11	Co	2a	18	Co	2a	5.58	.
11	Co	2a	19	Co	2b	5.60	.
11	Co	2a	20	Co	2b	4.55	.
11	Co	2a	21	Fe	2b	2.62	.
11	Co	2a	22	Fe	2b	7.62	.
11	Co	2a	23	Fe	2a	7.16	.
11	Co	2a	24	Fe	2a	2.61	.
12	Co	2a	13	Co	2b	4.54	.
12	Co	2a	14	Co	2b	5.61	.
12	Co	2a	15	Co	2a	2.61	.
12	Co	2a	16	Co	2a	7.15	.
12	Co	2a	17	Co	2a	5.58	.
12	Co	2a	18	Co	2a	3.73	.
12	Co	2a	19	Co	2b	4.55	.
12	Co	2a	20	Co	2b	5.60	.
12	Co	2a	21	Fe	2b	7.62	.
12	Co	2a	22	Fe	2b	2.62	.
12	Co	2a	23	Fe	2a	2.61	.
12	Co	2a	24	Fe	2a	7.16	.
13	Co	2b	14	Co	2b	9.18	.
13	Co	2b	15	Co	2a	5.83	.
13	Co	2b	16	Co	2a	4.35	.
13	Co	2b	17	Co	2a	9.15	.
13	Co	2b	18	Co	2a	2.64	.
13	Co	2b	19	Co	2b	7.40	.
13	Co	2b	20	Co	2b	2.45	.
13	Co	2b	21	Fe	2b	3.45	.
13	Co	2b	22	Fe	2b	5.84	.
13	Co	2b	23	Fe	2a	2.64	.
13	Co	2b	24	Fe	2a	7.59	.
14	Co	2b	15	Co	2a	4.35	.
14	Co	2b	16	Co	2a	5.83	.
14	Co	2b	17	Co	2a	2.64	.
14	Co	2b	18	Co	2a	9.15	.
14	Co	2b	19	Co	2b	2.45	.
14	Co	2b	20	Co	2b	7.40	.
14	Co	2b	21	Fe	2b	5.84	.
14	Co	2b	22	Fe	2b	3.45	.
14	Co	2b	23	Fe	2a	7.59	.
14	Co	2b	24	Fe	2a	2.64	.
15	Co	2a	16	Co	2a	9.18	.
15	Co	2a	17	Co	2a	3.43	.
15	Co	2a	18	Co	2a	5.86	.
15	Co	2a	19	Co	2b	2.64	.
15	Co	2a	20	Co	2b	7.59	.
15	Co	2a	21	Fe	2b	9.17	.
15	Co	2a	22	Fe	2b	2.64	.
15	Co	2a	23	Fe	2a	3.66	.
15	Co	2a	24	Fe	2a	5.64	.
16	Co	2a	17	Co	2a	5.86	.
16	Co	2a	18	Co	2a	3.43	.
16	Co	2a	19	Co	2b	7.59	.
16	Co	2a	20	Co	2b	2.64	.
16	Co	2a	21	Fe	2b	2.64	.
16	Co	2a	22	Fe	2b	9.17	.
16	Co	2a	23	Fe	2a	5.64	.
16	Co	2a	24	Fe	2a	3.66	.
17	Co	2a	18	Co	2a	9.18	.
17	Co	2a	19	Co	2b	2.43	.
17	Co	2a	20	Co	2b	7.88	.
17	Co	2a	21	Fe	2b	5.87	.
17	Co	2a	22	Fe	2b	4.32	.
17	Co	2a	23	Fe	2a	7.09	.
17	Co	2a	24	Fe	2a	2.66	.
18	Co	2a	19	Co	2b	7.88	.
18	Co	2a	20	Co	2b	2.43	.
18	Co	2a	21	Fe	2b	4.32	.
18	Co	2a	22	Fe	2b	5.87	.
18	Co	2a	23	Fe	2a	2.66	.
18	Co	2a	24	Fe	2a	7.09	.
19	Co	2b	20	Co	2b	9.18	.
19	Co	2b	21	Fe	2b	7.12	.
19	Co	2b	22	Fe	2b	2.64	.
19	Co	2b	23	Fe	2a	5.84	.
19	Co	2b	24	Fe	2a	4.34	.
20	Co	2b	21	Fe	2b	2.64	.
20	Co	2b	22	Fe	2b	7.12	.
20	Co	2b	23	Fe	2a	4.34	.
20	Co	2b	24	Fe	2a	5.84	.
21	Fe	2b	22	Fe	2b	9.18	.
21	Fe	2b	23	Fe	2a	5.64	.
21	Fe	2b	24	Fe	2a	4.52	.
22	Fe	2b	23	Fe	2a	4.52	.
22	Fe	2b	24	Fe	2a	5.64	.
23	Fe	2a	24	Fe	2a	9.18	.

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:

FeCo4N

ID:

MMD-35

Explore database:

Compounds with the same formula: FeCo4N (10 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

FeCo4N

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)

3.7317

b (Å)

3.7296

c (Å)

17.9722

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

250.136

Density (g/cm3)

8.115

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

25.3 meV/atom

Formation energy above hull

69.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeCo4N

10 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

33.45 μB/cell

Averaged magnetic moment

1.39 μB/atom

Magnetic polarization, Js = μ0Ms

1.56 T (= 1241.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.99 MJ/m3 (= 1.55 meV/cell)

Magnetic anisotropy constant, Kb-c

1.02 MJ/m3 (= 1.59 meV/cell)

Magnetic anisotropy constant, Kb-a

0.03 MJ/m3 (= 0.04 meV/cell)

FeCo₄N

Compounds with the same formula: FeCo₄N (10 entries found)

FeCo₄N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FeCo₄N

33.45 μ_B/cell

1.39 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.56 T (= 1241.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.99 MJ/m³ (= 1.55 meV/cell)

Magnetic anisotropy constant, K^b-c

1.02 MJ/m³ (= 1.59 meV/cell)

Magnetic anisotropy constant, K^b-a

0.03 MJ/m³ (= 0.04 meV/cell)