NovoMag Database

Material:

Fe₆Co₂N

ID:

MMD-96

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	25
Hermann-Mauguin	Pmm2
Hall	P 2 -2
Point group	mm2

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	12
Structure search	AGA search

Lattice parameters:

a (Å)	5.6375
b (Å)	5.6421
c (Å)	6.2330
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	198.255
Density (g/cm³)	7.822

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-16.2 meV/atom
Formation energy above hull	57.1 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	35.35 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	2.00 MJ/m³ (= 2.47 meV/cell)
Magnetic anisotropy constant, K^b-c	1.98 MJ/m³ (= 2.45 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.02 MJ/m³ (= -0.02 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.76

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	1d	0.500000	0.500000	0.498470	-0.05	.	.
2	N	1a	0.000000	0.000000	0.995100	-0.05	.	.
3	Co	1a	0.000000	0.000000	0.702480	1.24	.	.
4	Co	1c	0.500000	0.000000	0.746240	1.85	.	.
5	Co	1c	0.500000	0.000000	0.247460	1.85	.	.
6	Co	1b	0.000000	0.500000	0.247610	1.86	.	.
7	Fe	4i	0.243970	0.243290	0.000000	2.25	.	.
8	Fe	4i	0.756030	0.756710	0.000000	2.25	.	.
9	Fe	4i	0.243970	0.756710	0.000000	2.25	.	.
10	Fe	4i	0.756030	0.243290	0.000000	2.25	.	.
11	Fe	4i	0.744410	0.745400	0.494320	2.30	.	.
12	Fe	4i	0.255590	0.254600	0.494320	2.30	.	.
13	Fe	4i	0.744410	0.254600	0.494320	2.30	.	.
14	Fe	4i	0.255590	0.745400	0.494320	2.30	.	.
15	Fe	1a	0.000000	0.000000	0.290450	1.78	.	.
16	Fe	1d	0.500000	0.500000	0.204680	1.84	.	.
17	Fe	1d	0.500000	0.500000	0.791060	1.80	.	.
18	Fe	1b	0.000000	0.500000	0.746800	2.53	.	.

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	1d	2	N	1a	5.05	.
1	N	1d	3	Co	1a	4.19	.
1	N	1d	4	Co	1c	3.22	.
1	N	1d	5	Co	1c	3.23	.
1	N	1d	6	Co	1b	3.22	.
1	N	1d	7	Fe	4i	3.72	.
1	N	1d	8	Fe	4i	3.72	.
1	N	1d	9	Fe	4i	3.72	.
1	N	1d	10	Fe	4i	3.72	.
1	N	1d	11	Fe	4i	1.95	.
1	N	1d	12	Fe	4i	1.95	.
1	N	1d	13	Fe	4i	1.95	.
1	N	1d	14	Fe	4i	1.95	.
1	N	1d	15	Fe	1a	4.19	.
1	N	1d	16	Fe	1d	1.83	.
1	N	1d	17	Fe	1d	1.82	.
1	N	1d	18	Fe	1b	3.22	.
2	N	1a	3	Co	1a	1.82	.
2	N	1a	4	Co	1c	3.22	.
2	N	1a	5	Co	1c	3.23	.
2	N	1a	6	Co	1b	3.23	.
2	N	1a	7	Fe	4i	1.94	.
2	N	1a	8	Fe	4i	1.94	.
2	N	1a	9	Fe	4i	1.94	.
2	N	1a	10	Fe	4i	1.94	.
2	N	1a	11	Fe	4i	3.72	.
2	N	1a	12	Fe	4i	3.72	.
2	N	1a	13	Fe	4i	3.72	.
2	N	1a	14	Fe	4i	3.72	.
2	N	1a	15	Fe	1a	1.84	.
2	N	1a	16	Fe	1d	4.20	.
2	N	1a	17	Fe	1d	4.19	.
2	N	1a	18	Fe	1b	3.22	.
3	Co	1a	4	Co	1c	2.83	.
3	Co	1a	5	Co	1c	4.00	.
3	Co	1a	6	Co	1b	4.00	.
3	Co	1a	7	Fe	4i	2.69	.
3	Co	1a	8	Fe	4i	2.69	.
3	Co	1a	9	Fe	4i	2.69	.
3	Co	1a	10	Fe	4i	2.69	.
3	Co	1a	11	Fe	4i	2.41	.
3	Co	1a	12	Fe	4i	2.41	.
3	Co	1a	13	Fe	4i	2.41	.
3	Co	1a	14	Fe	4i	2.41	.
3	Co	1a	15	Fe	1a	2.57	.
3	Co	1a	16	Fe	1d	5.05	.
3	Co	1a	17	Fe	1d	4.03	.
3	Co	1a	18	Fe	1b	2.83	.
4	Co	1c	5	Co	1c	3.11	.
4	Co	1c	6	Co	1b	5.06	.
4	Co	1c	7	Fe	4i	2.54	.
4	Co	1c	8	Fe	4i	2.54	.
4	Co	1c	9	Fe	4i	2.54	.
4	Co	1c	10	Fe	4i	2.54	.
4	Co	1c	11	Fe	4i	2.54	.
4	Co	1c	12	Fe	4i	2.54	.
4	Co	1c	13	Fe	4i	2.54	.
4	Co	1c	14	Fe	4i	2.54	.
4	Co	1c	15	Fe	1a	4.00	.
4	Co	1c	16	Fe	1d	4.02	.
4	Co	1c	17	Fe	1d	2.83	.
4	Co	1c	18	Fe	1b	3.99	.
5	Co	1c	6	Co	1b	3.99	.
5	Co	1c	7	Fe	4i	2.52	.
5	Co	1c	8	Fe	4i	2.52	.
5	Co	1c	9	Fe	4i	2.52	.
5	Co	1c	10	Fe	4i	2.52	.
5	Co	1c	11	Fe	4i	2.52	.
5	Co	1c	12	Fe	4i	2.52	.
5	Co	1c	13	Fe	4i	2.52	.
5	Co	1c	14	Fe	4i	2.52	.
5	Co	1c	15	Fe	1a	2.83	.
5	Co	1c	16	Fe	1d	2.83	.
5	Co	1c	17	Fe	1d	4.01	.
5	Co	1c	18	Fe	1b	5.06	.
6	Co	1b	7	Fe	4i	2.52	.
6	Co	1b	8	Fe	4i	2.52	.
6	Co	1b	9	Fe	4i	2.52	.
6	Co	1b	10	Fe	4i	2.52	.
6	Co	1b	11	Fe	4i	2.52	.
6	Co	1b	12	Fe	4i	2.52	.
6	Co	1b	13	Fe	4i	2.52	.
6	Co	1b	14	Fe	4i	2.52	.
6	Co	1b	15	Fe	1a	2.83	.
6	Co	1b	16	Fe	1d	2.83	.
6	Co	1b	17	Fe	1d	4.01	.
6	Co	1b	18	Fe	1b	3.11	.
7	Fe	4i	8	Fe	4i	3.89	.
7	Fe	4i	9	Fe	4i	2.75	.
7	Fe	4i	10	Fe	4i	2.75	.
7	Fe	4i	11	Fe	4i	5.03	.
7	Fe	4i	12	Fe	4i	3.08	.
7	Fe	4i	13	Fe	4i	4.17	.
7	Fe	4i	14	Fe	4i	4.17	.
7	Fe	4i	15	Fe	1a	2.66	.
7	Fe	4i	16	Fe	1d	2.41	.
7	Fe	4i	17	Fe	1d	2.42	.
7	Fe	4i	18	Fe	1b	2.55	.
8	Fe	4i	9	Fe	4i	2.75	.
8	Fe	4i	10	Fe	4i	2.75	.
8	Fe	4i	11	Fe	4i	3.08	.
8	Fe	4i	12	Fe	4i	5.03	.
8	Fe	4i	13	Fe	4i	4.17	.
8	Fe	4i	14	Fe	4i	4.17	.
8	Fe	4i	15	Fe	1a	2.66	.
8	Fe	4i	16	Fe	1d	2.41	.
8	Fe	4i	17	Fe	1d	2.42	.
8	Fe	4i	18	Fe	1b	2.55	.
9	Fe	4i	10	Fe	4i	3.89	.
9	Fe	4i	11	Fe	4i	4.17	.
9	Fe	4i	12	Fe	4i	4.17	.
9	Fe	4i	13	Fe	4i	5.03	.
9	Fe	4i	14	Fe	4i	3.08	.
9	Fe	4i	15	Fe	1a	2.66	.
9	Fe	4i	16	Fe	1d	2.41	.
9	Fe	4i	17	Fe	1d	2.42	.
9	Fe	4i	18	Fe	1b	2.55	.
10	Fe	4i	11	Fe	4i	4.17	.
10	Fe	4i	12	Fe	4i	4.17	.
10	Fe	4i	13	Fe	4i	3.08	.
10	Fe	4i	14	Fe	4i	5.03	.
10	Fe	4i	15	Fe	1a	2.66	.
10	Fe	4i	16	Fe	1d	2.41	.
10	Fe	4i	17	Fe	1d	2.42	.
10	Fe	4i	18	Fe	1b	2.55	.
11	Fe	4i	12	Fe	4i	3.91	.
11	Fe	4i	13	Fe	4i	2.77	.
11	Fe	4i	14	Fe	4i	2.76	.
11	Fe	4i	15	Fe	1a	2.40	.
11	Fe	4i	16	Fe	1d	2.66	.
11	Fe	4i	17	Fe	1d	2.69	.
11	Fe	4i	18	Fe	1b	2.54	.
12	Fe	4i	13	Fe	4i	2.76	.
12	Fe	4i	14	Fe	4i	2.77	.
12	Fe	4i	15	Fe	1a	2.40	.
12	Fe	4i	16	Fe	1d	2.66	.
12	Fe	4i	17	Fe	1d	2.69	.
12	Fe	4i	18	Fe	1b	2.54	.
13	Fe	4i	14	Fe	4i	3.91	.
13	Fe	4i	15	Fe	1a	2.40	.
13	Fe	4i	16	Fe	1d	2.66	.
13	Fe	4i	17	Fe	1d	2.69	.
13	Fe	4i	18	Fe	1b	2.54	.
14	Fe	4i	15	Fe	1a	2.40	.
14	Fe	4i	16	Fe	1d	2.66	.
14	Fe	4i	17	Fe	1d	2.69	.
14	Fe	4i	18	Fe	1b	2.54	.
15	Fe	1a	16	Fe	1d	4.02	.
15	Fe	1a	17	Fe	1d	5.06	.
15	Fe	1a	18	Fe	1b	4.01	.
16	Fe	1d	17	Fe	1d	2.58	.
16	Fe	1d	18	Fe	1b	4.01	.
17	Fe	1d	18	Fe	1b	2.83	.

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-96

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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

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

12

Structure search

AGA search

Lattice parameters:

a (Å)

5.6375

b (Å)

5.6421

c (Å)

6.2330

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.255

Density (g/cm3)

7.822

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-16.2 meV/atom

Formation energy above hull

57.1 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

35.35 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

2.00 MJ/m3 (= 2.47 meV/cell)

Magnetic anisotropy constant, Kb-c

1.98 MJ/m3 (= 2.45 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.02 MJ/m3 (= -0.02 meV/cell)

Fe₆Co₂N

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

Fe₆Co₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₆Co₂N

35.35 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

2.00 MJ/m³ (= 2.47 meV/cell)

Magnetic anisotropy constant, K^b-c

1.98 MJ/m³ (= 2.45 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.02 MJ/m³ (= -0.02 meV/cell)