NovoMag Database

Material:

Fe₇CoN

ID:

MMD-392

Explore database:

Compounds with the same formula: Fe₇CoN (10 entries found)

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

Space group:

Crystal system	tetragonal
Space group number	123
Hermann-Mauguin	P4/mmm
Hall	-P 4 2
Point group	4/mmm

Structure data:

Normalized formula	Fe₇CoN
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	7
Structure search	AGA search

Lattice parameters:

a (Å)	5.6810
b (Å)	5.6810
c (Å)	6.2280
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	201.001
Density (g/cm³)	7.664

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-22.7 meV/atom
Formation energy above hull	29.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₇CoN	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	36.69 μ_B/cell
Averaged magnetic moment	2.04 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.13 T (= 1695.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.95 MJ/m³ (= 1.20 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.51

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	-0.05	.	.
2	N	1d	0.500000	0.500000	0.500000	-0.04	.	.
3	Co	2g	0.000000	0.000000	0.703300	1.26	.	.
4	Co	2g	0.000000	0.000000	0.296700	1.26	.	.
5	Fe	4j	0.240750	0.240750	0.000000	2.13	.	.
6	Fe	4j	0.759250	0.759250	0.000000	2.13	.	.
7	Fe	4j	0.759250	0.240750	0.000000	2.13	.	.
8	Fe	4j	0.240750	0.759250	0.000000	2.13	.	.
9	Fe	4k	0.744550	0.744550	0.500000	2.25	.	.
10	Fe	4k	0.255450	0.255450	0.500000	2.25	.	.
11	Fe	4k	0.255450	0.744550	0.500000	2.25	.	.
12	Fe	4k	0.744550	0.255450	0.500000	2.25	.	.
13	Fe	2h	0.500000	0.500000	0.205130	1.90	.	.
14	Fe	2h	0.500000	0.500000	0.794870	1.90	.	.
15	Fe	4i	0.000000	0.500000	0.249500	2.56	.	.
16	Fe	4i	0.000000	0.500000	0.750500	2.56	.	.
17	Fe	4i	0.500000	0.000000	0.249500	2.56	.	.
18	Fe	4i	0.500000	0.000000	0.750500	2.56	.	.

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	1d	5.08	.
1	N	1a	3	Co	2g	1.85	.
1	N	1a	4	Co	2g	1.85	.
1	N	1a	5	Fe	4j	1.93	.
1	N	1a	6	Fe	4j	1.93	.
1	N	1a	7	Fe	4j	1.93	.
1	N	1a	8	Fe	4j	1.93	.
1	N	1a	9	Fe	4k	3.73	.
1	N	1a	10	Fe	4k	3.73	.
1	N	1a	11	Fe	4k	3.73	.
1	N	1a	12	Fe	4k	3.73	.
1	N	1a	13	Fe	2h	4.22	.
1	N	1a	14	Fe	2h	4.22	.
1	N	1a	15	Fe	4i	3.24	.
1	N	1a	16	Fe	4i	3.24	.
1	N	1a	17	Fe	4i	3.24	.
1	N	1a	18	Fe	4i	3.24	.
2	N	1d	3	Co	2g	4.21	.
2	N	1d	4	Co	2g	4.21	.
2	N	1d	5	Fe	4j	3.75	.
2	N	1d	6	Fe	4j	3.75	.
2	N	1d	7	Fe	4j	3.75	.
2	N	1d	8	Fe	4j	3.75	.
2	N	1d	9	Fe	4k	1.96	.
2	N	1d	10	Fe	4k	1.96	.
2	N	1d	11	Fe	4k	1.96	.
2	N	1d	12	Fe	4k	1.96	.
2	N	1d	13	Fe	2h	1.84	.
2	N	1d	14	Fe	2h	1.84	.
2	N	1d	15	Fe	4i	3.24	.
2	N	1d	16	Fe	4i	3.24	.
2	N	1d	17	Fe	4i	3.24	.
2	N	1d	18	Fe	4i	3.24	.
3	Co	2g	4	Co	2g	2.53	.
3	Co	2g	5	Fe	4j	2.68	.
3	Co	2g	6	Fe	4j	2.68	.
3	Co	2g	7	Fe	4j	2.68	.
3	Co	2g	8	Fe	4j	2.68	.
3	Co	2g	9	Fe	4k	2.41	.
3	Co	2g	10	Fe	4k	2.41	.
3	Co	2g	11	Fe	4k	2.41	.
3	Co	2g	12	Fe	4k	2.41	.
3	Co	2g	13	Fe	2h	5.08	.
3	Co	2g	14	Fe	2h	4.06	.
3	Co	2g	15	Fe	4i	4.01	.
3	Co	2g	16	Fe	4i	2.86	.
3	Co	2g	17	Fe	4i	4.01	.
3	Co	2g	18	Fe	4i	2.86	.
4	Co	2g	5	Fe	4j	2.68	.
4	Co	2g	6	Fe	4j	2.68	.
4	Co	2g	7	Fe	4j	2.68	.
4	Co	2g	8	Fe	4j	2.68	.
4	Co	2g	9	Fe	4k	2.41	.
4	Co	2g	10	Fe	4k	2.41	.
4	Co	2g	11	Fe	4k	2.41	.
4	Co	2g	12	Fe	4k	2.41	.
4	Co	2g	13	Fe	2h	4.06	.
4	Co	2g	14	Fe	2h	5.08	.
4	Co	2g	15	Fe	4i	2.86	.
4	Co	2g	16	Fe	4i	4.01	.
4	Co	2g	17	Fe	4i	2.86	.
4	Co	2g	18	Fe	4i	4.01	.
5	Fe	4j	6	Fe	4j	3.87	.
5	Fe	4j	7	Fe	4j	2.74	.
5	Fe	4j	8	Fe	4j	2.74	.
5	Fe	4j	9	Fe	4k	5.06	.
5	Fe	4j	10	Fe	4k	3.12	.
5	Fe	4j	11	Fe	4k	4.20	.
5	Fe	4j	12	Fe	4k	4.20	.
5	Fe	4j	13	Fe	2h	2.44	.
5	Fe	4j	14	Fe	2h	2.44	.
5	Fe	4j	15	Fe	4i	2.54	.
5	Fe	4j	16	Fe	4i	2.54	.
5	Fe	4j	17	Fe	4i	2.54	.
5	Fe	4j	18	Fe	4i	2.54	.
6	Fe	4j	7	Fe	4j	2.74	.
6	Fe	4j	8	Fe	4j	2.74	.
6	Fe	4j	9	Fe	4k	3.12	.
6	Fe	4j	10	Fe	4k	5.06	.
6	Fe	4j	11	Fe	4k	4.20	.
6	Fe	4j	12	Fe	4k	4.20	.
6	Fe	4j	13	Fe	2h	2.44	.
6	Fe	4j	14	Fe	2h	2.44	.
6	Fe	4j	15	Fe	4i	2.54	.
6	Fe	4j	16	Fe	4i	2.54	.
6	Fe	4j	17	Fe	4i	2.54	.
6	Fe	4j	18	Fe	4i	2.54	.
7	Fe	4j	8	Fe	4j	3.87	.
7	Fe	4j	9	Fe	4k	4.20	.
7	Fe	4j	10	Fe	4k	4.20	.
7	Fe	4j	11	Fe	4k	5.06	.
7	Fe	4j	12	Fe	4k	3.12	.
7	Fe	4j	13	Fe	2h	2.44	.
7	Fe	4j	14	Fe	2h	2.44	.
7	Fe	4j	15	Fe	4i	2.54	.
7	Fe	4j	16	Fe	4i	2.54	.
7	Fe	4j	17	Fe	4i	2.54	.
7	Fe	4j	18	Fe	4i	2.54	.
8	Fe	4j	9	Fe	4k	4.20	.
8	Fe	4j	10	Fe	4k	4.20	.
8	Fe	4j	11	Fe	4k	3.12	.
8	Fe	4j	12	Fe	4k	5.06	.
8	Fe	4j	13	Fe	2h	2.44	.
8	Fe	4j	14	Fe	2h	2.44	.
8	Fe	4j	15	Fe	4i	2.54	.
8	Fe	4j	16	Fe	4i	2.54	.
8	Fe	4j	17	Fe	4i	2.54	.
8	Fe	4j	18	Fe	4i	2.54	.
9	Fe	4k	10	Fe	4k	3.93	.
9	Fe	4k	11	Fe	4k	2.78	.
9	Fe	4k	12	Fe	4k	2.78	.
9	Fe	4k	13	Fe	2h	2.69	.
9	Fe	4k	14	Fe	2h	2.69	.
9	Fe	4k	15	Fe	4i	2.54	.
9	Fe	4k	16	Fe	4i	2.54	.
9	Fe	4k	17	Fe	4i	2.54	.
9	Fe	4k	18	Fe	4i	2.54	.
10	Fe	4k	11	Fe	4k	2.78	.
10	Fe	4k	12	Fe	4k	2.78	.
10	Fe	4k	13	Fe	2h	2.69	.
10	Fe	4k	14	Fe	2h	2.69	.
10	Fe	4k	15	Fe	4i	2.54	.
10	Fe	4k	16	Fe	4i	2.54	.
10	Fe	4k	17	Fe	4i	2.54	.
10	Fe	4k	18	Fe	4i	2.54	.
11	Fe	4k	12	Fe	4k	3.93	.
11	Fe	4k	13	Fe	2h	2.69	.
11	Fe	4k	14	Fe	2h	2.69	.
11	Fe	4k	15	Fe	4i	2.54	.
11	Fe	4k	16	Fe	4i	2.54	.
11	Fe	4k	17	Fe	4i	2.54	.
11	Fe	4k	18	Fe	4i	2.54	.
12	Fe	4k	13	Fe	2h	2.69	.
12	Fe	4k	14	Fe	2h	2.69	.
12	Fe	4k	15	Fe	4i	2.54	.
12	Fe	4k	16	Fe	4i	2.54	.
12	Fe	4k	17	Fe	4i	2.54	.
12	Fe	4k	18	Fe	4i	2.54	.
13	Fe	2h	14	Fe	2h	2.56	.
13	Fe	2h	15	Fe	4i	2.85	.
13	Fe	2h	16	Fe	4i	4.01	.
13	Fe	2h	17	Fe	4i	2.85	.
13	Fe	2h	18	Fe	4i	4.01	.
14	Fe	2h	15	Fe	4i	4.01	.
14	Fe	2h	16	Fe	4i	2.85	.
14	Fe	2h	17	Fe	4i	4.01	.
14	Fe	2h	18	Fe	4i	2.85	.
15	Fe	4i	16	Fe	4i	3.11	.
15	Fe	4i	17	Fe	4i	4.02	.
15	Fe	4i	18	Fe	4i	5.08	.
16	Fe	4i	17	Fe	4i	5.08	.
16	Fe	4i	18	Fe	4i	4.02	.
17	Fe	4i	18	Fe	4i	3.11	.

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:

Fe7CoN

ID:

MMD-392

Explore database:

Compounds with the same formula: Fe7CoN (10 entries found)

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

Space group:

Crystal system

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe7CoN

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

5.6810

b (Å)

5.6810

c (Å)

6.2280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

201.001

Density (g/cm3)

7.664

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-22.7 meV/atom

Formation energy above hull

29.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe7CoN

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

36.69 μB/cell

Averaged magnetic moment

2.04 μB/atom

Magnetic polarization, Js = μ0Ms

2.13 T (= 1695.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.95 MJ/m3 (= 1.20 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.51

Fe₇CoN

Compounds with the same formula: Fe₇CoN (10 entries found)

Fe₇CoN

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₇CoN

36.69 μ_B/cell

2.04 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.13 T (= 1695.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.95 MJ/m³ (= 1.20 meV/cell)