NovoMag Database

Material:

Fe₆Co₂N

ID:

MMD-95

Explore database:

Compounds with the same formula: Fe₆Co₂N (12 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	47
Hermann-Mauguin	Pmmm
Hall	-P 2 2
Point group	mmm

Structure data:

Normalized formula	Fe₆Co₂N
The number of formula units per unit cell	2
The total number of atoms per unit cell	18
The number of inequivalent sites per unit cell	8
Structure search	AGA search

Lattice parameters:

a (Å)	5.6121
b (Å)	5.6550
c (Å)	6.2489
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	198.318
Density (g/cm³)	7.820

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-17.1 meV/atom
Formation energy above hull	56.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₆Co₂N	12 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	35.32 μ_B/cell
Averaged magnetic moment	1.96 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.08 T (= 1655.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.58 MJ/m³ (= 1.96 meV/cell)
Magnetic anisotropy constant, K^b-c	1.62 MJ/m³ (= 2.01 meV/cell)
Magnetic anisotropy constant, K^b-a	0.04 MJ/m³ (= 0.05 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.68

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	1a	0.000000	0.000000	0.000000	-0.04	.	.
2	N	1h	0.500000	0.500000	0.500000	-0.05	.	.
3	Co	2q	0.000000	0.000000	0.295350	1.24	.	.
4	Co	2q	0.000000	0.000000	0.704650	1.24	.	.
5	Co	2s	0.500000	0.000000	0.252250	1.85	.	.
6	Co	2s	0.500000	0.000000	0.747750	1.85	.	.
7	Fe	4y	0.755270	0.241690	0.000000	2.22	.	.
8	Fe	4y	0.244730	0.758310	0.000000	2.22	.	.
9	Fe	4y	0.244730	0.241690	0.000000	2.22	.	.
10	Fe	4y	0.755270	0.758310	0.000000	2.22	.	.
11	Fe	4z	0.256270	0.745160	0.500000	2.31	.	.
12	Fe	4z	0.743730	0.254840	0.500000	2.31	.	.
13	Fe	4z	0.743730	0.745160	0.500000	2.31	.	.
14	Fe	4z	0.256270	0.254840	0.500000	2.31	.	.
15	Fe	2t	0.500000	0.500000	0.792990	1.81	.	.
16	Fe	2t	0.500000	0.500000	0.207010	1.81	.	.
17	Fe	2r	0.000000	0.500000	0.249960	2.54	.	.
18	Fe	2r	0.000000	0.500000	0.750040	2.54	.	.

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	1a	2	N	1h	5.06	.
1	N	1a	3	Co	2q	1.85	.
1	N	1a	4	Co	2q	1.85	.
1	N	1a	5	Co	2s	3.22	.
1	N	1a	6	Co	2s	3.22	.
1	N	1a	7	Fe	4y	1.94	.
1	N	1a	8	Fe	4y	1.94	.
1	N	1a	9	Fe	4y	1.94	.
1	N	1a	10	Fe	4y	1.94	.
1	N	1a	11	Fe	4z	3.73	.
1	N	1a	12	Fe	4z	3.73	.
1	N	1a	13	Fe	4z	3.73	.
1	N	1a	14	Fe	4z	3.73	.
1	N	1a	15	Fe	2t	4.19	.
1	N	1a	16	Fe	2t	4.19	.
1	N	1a	17	Fe	2r	3.23	.
1	N	1a	18	Fe	2r	3.23	.
2	N	1h	3	Co	2q	4.18	.
2	N	1h	4	Co	2q	4.18	.
2	N	1h	5	Co	2s	3.22	.
2	N	1h	6	Co	2s	3.22	.
2	N	1h	7	Fe	4y	3.73	.
2	N	1h	8	Fe	4y	3.73	.
2	N	1h	9	Fe	4y	3.73	.
2	N	1h	10	Fe	4y	3.73	.
2	N	1h	11	Fe	4z	1.95	.
2	N	1h	12	Fe	4z	1.95	.
2	N	1h	13	Fe	4z	1.95	.
2	N	1h	14	Fe	4z	1.95	.
2	N	1h	15	Fe	2t	1.83	.
2	N	1h	16	Fe	2t	1.83	.
2	N	1h	17	Fe	2r	3.21	.
2	N	1h	18	Fe	2r	3.21	.
3	Co	2q	4	Co	2q	2.56	.
3	Co	2q	5	Co	2s	2.82	.
3	Co	2q	6	Co	2s	3.98	.
3	Co	2q	7	Fe	4y	2.68	.
3	Co	2q	8	Fe	4y	2.68	.
3	Co	2q	9	Fe	4y	2.68	.
3	Co	2q	10	Fe	4y	2.68	.
3	Co	2q	11	Fe	4z	2.40	.
3	Co	2q	12	Fe	4z	2.40	.
3	Co	2q	13	Fe	4z	2.40	.
3	Co	2q	14	Fe	4z	2.40	.
3	Co	2q	15	Fe	2t	5.05	.
3	Co	2q	16	Fe	2t	4.02	.
3	Co	2q	17	Fe	2r	2.84	.
3	Co	2q	18	Fe	2r	4.01	.
4	Co	2q	5	Co	2s	3.98	.
4	Co	2q	6	Co	2s	2.82	.
4	Co	2q	7	Fe	4y	2.68	.
4	Co	2q	8	Fe	4y	2.68	.
4	Co	2q	9	Fe	4y	2.68	.
4	Co	2q	10	Fe	4y	2.68	.
4	Co	2q	11	Fe	4z	2.40	.
4	Co	2q	12	Fe	4z	2.40	.
4	Co	2q	13	Fe	4z	2.40	.
4	Co	2q	14	Fe	4z	2.40	.
4	Co	2q	15	Fe	2t	4.02	.
4	Co	2q	16	Fe	2t	5.05	.
4	Co	2q	17	Fe	2r	4.01	.
4	Co	2q	18	Fe	2r	2.84	.
5	Co	2s	6	Co	2s	3.10	.
5	Co	2s	7	Fe	4y	2.53	.
5	Co	2s	8	Fe	4y	2.53	.
5	Co	2s	9	Fe	4y	2.53	.
5	Co	2s	10	Fe	4y	2.53	.
5	Co	2s	11	Fe	4z	2.52	.
5	Co	2s	12	Fe	4z	2.52	.
5	Co	2s	13	Fe	4z	2.52	.
5	Co	2s	14	Fe	4z	2.52	.
5	Co	2s	15	Fe	2t	4.03	.
5	Co	2s	16	Fe	2t	2.84	.
5	Co	2s	17	Fe	2r	3.98	.
5	Co	2s	18	Fe	2r	5.05	.
6	Co	2s	7	Fe	4y	2.53	.
6	Co	2s	8	Fe	4y	2.53	.
6	Co	2s	9	Fe	4y	2.53	.
6	Co	2s	10	Fe	4y	2.53	.
6	Co	2s	11	Fe	4z	2.52	.
6	Co	2s	12	Fe	4z	2.52	.
6	Co	2s	13	Fe	4z	2.52	.
6	Co	2s	14	Fe	4z	2.52	.
6	Co	2s	15	Fe	2t	2.84	.
6	Co	2s	16	Fe	2t	4.03	.
6	Co	2s	17	Fe	2r	5.05	.
6	Co	2s	18	Fe	2r	3.98	.
7	Fe	4y	8	Fe	4y	3.88	.
7	Fe	4y	9	Fe	4y	2.75	.
7	Fe	4y	10	Fe	4y	2.73	.
7	Fe	4y	11	Fe	4z	5.05	.
7	Fe	4y	12	Fe	4z	3.13	.
7	Fe	4y	13	Fe	4z	4.20	.
7	Fe	4y	14	Fe	4z	4.20	.
7	Fe	4y	15	Fe	2t	2.42	.
7	Fe	4y	16	Fe	2t	2.42	.
7	Fe	4y	17	Fe	2r	2.54	.
7	Fe	4y	18	Fe	2r	2.54	.
8	Fe	4y	9	Fe	4y	2.73	.
8	Fe	4y	10	Fe	4y	2.75	.
8	Fe	4y	11	Fe	4z	3.13	.
8	Fe	4y	12	Fe	4z	5.05	.
8	Fe	4y	13	Fe	4z	4.20	.
8	Fe	4y	14	Fe	4z	4.20	.
8	Fe	4y	15	Fe	2t	2.42	.
8	Fe	4y	16	Fe	2t	2.42	.
8	Fe	4y	17	Fe	2r	2.54	.
8	Fe	4y	18	Fe	2r	2.54	.
9	Fe	4y	10	Fe	4y	3.88	.
9	Fe	4y	11	Fe	4z	4.20	.
9	Fe	4y	12	Fe	4z	4.20	.
9	Fe	4y	13	Fe	4z	5.05	.
9	Fe	4y	14	Fe	4z	3.13	.
9	Fe	4y	15	Fe	2t	2.42	.
9	Fe	4y	16	Fe	2t	2.42	.
9	Fe	4y	17	Fe	2r	2.54	.
9	Fe	4y	18	Fe	2r	2.54	.
10	Fe	4y	11	Fe	4z	4.20	.
10	Fe	4y	12	Fe	4z	4.20	.
10	Fe	4y	13	Fe	4z	3.13	.
10	Fe	4y	14	Fe	4z	5.05	.
10	Fe	4y	15	Fe	2t	2.42	.
10	Fe	4y	16	Fe	2t	2.42	.
10	Fe	4y	17	Fe	2r	2.54	.
10	Fe	4y	18	Fe	2r	2.54	.
11	Fe	4z	12	Fe	4z	3.90	.
11	Fe	4z	13	Fe	4z	2.74	.
11	Fe	4z	14	Fe	4z	2.77	.
11	Fe	4z	15	Fe	2t	2.67	.
11	Fe	4z	16	Fe	2t	2.67	.
11	Fe	4z	17	Fe	2r	2.54	.
11	Fe	4z	18	Fe	2r	2.54	.
12	Fe	4z	13	Fe	4z	2.77	.
12	Fe	4z	14	Fe	4z	2.74	.
12	Fe	4z	15	Fe	2t	2.67	.
12	Fe	4z	16	Fe	2t	2.67	.
12	Fe	4z	17	Fe	2r	2.54	.
12	Fe	4z	18	Fe	2r	2.54	.
13	Fe	4z	14	Fe	4z	3.90	.
13	Fe	4z	15	Fe	2t	2.67	.
13	Fe	4z	16	Fe	2t	2.67	.
13	Fe	4z	17	Fe	2r	2.54	.
13	Fe	4z	18	Fe	2r	2.54	.
14	Fe	4z	15	Fe	2t	2.67	.
14	Fe	4z	16	Fe	2t	2.67	.
14	Fe	4z	17	Fe	2r	2.54	.
14	Fe	4z	18	Fe	2r	2.54	.
15	Fe	2t	16	Fe	2t	2.59	.
15	Fe	2t	17	Fe	2r	4.00	.
15	Fe	2t	18	Fe	2r	2.82	.
16	Fe	2t	17	Fe	2r	2.82	.
16	Fe	2t	18	Fe	2r	4.00	.
17	Fe	2r	18	Fe	2r	3.12	.

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) = (12, 12, 10) 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:

Fe6Co2N

ID:

MMD-95

Explore database:

Compounds with the same formula: Fe6Co2N (12 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Fe6Co2N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

5.6121

b (Å)

5.6550

c (Å)

6.2489

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.318

Density (g/cm3)

7.820

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-17.1 meV/atom

Formation energy above hull

56.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe6Co2N

12 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

35.32 μB/cell

Averaged magnetic moment

1.96 μB/atom

Magnetic polarization, Js = μ0Ms

2.08 T (= 1655.2 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.58 MJ/m3 (= 1.96 meV/cell)

Magnetic anisotropy constant, Kb-c

1.62 MJ/m3 (= 2.01 meV/cell)

Magnetic anisotropy constant, Kb-a

0.04 MJ/m3 (= 0.05 meV/cell)

Fe₆Co₂N

Compounds with the same formula: Fe₆Co₂N (12 entries found)

Fe₆Co₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₆Co₂N

35.32 μ_B/cell

1.96 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.08 T (= 1655.2 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.58 MJ/m³ (= 1.96 meV/cell)

Magnetic anisotropy constant, K^b-c

1.62 MJ/m³ (= 2.01 meV/cell)

Magnetic anisotropy constant, K^b-a

0.04 MJ/m³ (= 0.05 meV/cell)