NovoMag Database

Material:

Fe₉Co₇N₂

ID:

MMD-495

Explore database:

Compounds with the same formula: Fe₉Co₇N₂ (2 entries found)

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

Space group:

Crystal system	tetragonal
Space group number	99
Hermann-Mauguin	P4mm
Hall	P 4 -2
Point group	4mm

Structure data:

Normalized formula	Fe₉Co₇N₂
The number of formula units per unit cell	1
The total number of atoms per unit cell	18
The number of inequivalent sites per unit cell	10
Structure search	AGA search

Lattice parameters:

a (Å)	5.5920
b (Å)	5.5920
c (Å)	6.2660
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	195.941
Density (g/cm³)	7.993

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-13.9 meV/atom
Formation energy above hull	68.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₉Co₇N₂	2 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	33.35 μ_B/cell
Averaged magnetic moment	1.85 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.98 T (= 1575.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.82 MJ/m³ (= 2.23 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.77

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	0.997720	-0.04	.	.
2	N	1b	0.500000	0.500000	0.498930	-0.05	.	.
3	Co	1a	0.000000	0.000000	0.294200	1.26	.	.
4	Co	1a	0.000000	0.000000	0.702870	1.22	.	.
5	Co	1b	0.500000	0.500000	0.793170	1.25	.	.
6	Co	2c	0.500000	0.000000	0.250190	1.84	.	.
7	Co	2c	0.000000	0.500000	0.250190	1.84	.	.
8	Co	2c	0.500000	0.000000	0.748800	1.84	.	.
9	Co	2c	0.000000	0.500000	0.748800	1.84	.	.
10	Fe	4d	0.756660	0.756660	0.000000	2.32	.	.
11	Fe	4d	0.243340	0.243340	0.000000	2.32	.	.
12	Fe	4d	0.243340	0.756660	0.000000	2.32	.	.
13	Fe	4d	0.756660	0.243340	0.000000	2.32	.	.
14	Fe	4d	0.256700	0.256700	0.498270	2.36	.	.
15	Fe	4d	0.743300	0.743300	0.498270	2.36	.	.
16	Fe	4d	0.743300	0.256700	0.498270	2.36	.	.
17	Fe	4d	0.256700	0.743300	0.498270	2.36	.	.
18	Fe	1b	0.500000	0.500000	0.203920	1.71	.	.

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	1b	5.04	.
1	N	1a	3	Co	1a	1.86	.
1	N	1a	4	Co	1a	1.85	.
1	N	1a	5	Co	1b	4.16	.
1	N	1a	6	Co	2c	3.21	.
1	N	1a	7	Co	2c	3.21	.
1	N	1a	8	Co	2c	3.20	.
1	N	1a	9	Co	2c	3.20	.
1	N	1a	10	Fe	4d	1.92	.
1	N	1a	11	Fe	4d	1.92	.
1	N	1a	12	Fe	4d	1.92	.
1	N	1a	13	Fe	4d	1.92	.
1	N	1a	14	Fe	4d	3.73	.
1	N	1a	15	Fe	4d	3.73	.
1	N	1a	16	Fe	4d	3.73	.
1	N	1a	17	Fe	4d	3.73	.
1	N	1a	18	Fe	1b	4.16	.
2	N	1b	3	Co	1a	4.16	.
2	N	1b	4	Co	1a	4.16	.
2	N	1b	5	Co	1b	1.84	.
2	N	1b	6	Co	2c	3.20	.
2	N	1b	7	Co	2c	3.20	.
2	N	1b	8	Co	2c	3.20	.
2	N	1b	9	Co	2c	3.20	.
2	N	1b	10	Fe	4d	3.73	.
2	N	1b	11	Fe	4d	3.73	.
2	N	1b	12	Fe	4d	3.73	.
2	N	1b	13	Fe	4d	3.73	.
2	N	1b	14	Fe	4d	1.92	.
2	N	1b	15	Fe	4d	1.92	.
2	N	1b	16	Fe	4d	1.92	.
2	N	1b	17	Fe	4d	1.92	.
2	N	1b	18	Fe	1b	1.85	.
3	Co	1a	4	Co	1a	2.56	.
3	Co	1a	5	Co	1b	5.04	.
3	Co	1a	6	Co	2c	2.81	.
3	Co	1a	7	Co	2c	2.81	.
3	Co	1a	8	Co	2c	3.99	.
3	Co	1a	9	Co	2c	3.99	.
3	Co	1a	10	Fe	4d	2.66	.
3	Co	1a	11	Fe	4d	2.66	.
3	Co	1a	12	Fe	4d	2.66	.
3	Co	1a	13	Fe	4d	2.66	.
3	Co	1a	14	Fe	4d	2.40	.
3	Co	1a	15	Fe	4d	2.40	.
3	Co	1a	16	Fe	4d	2.40	.
3	Co	1a	17	Fe	4d	2.40	.
3	Co	1a	18	Fe	1b	3.99	.
4	Co	1a	5	Co	1b	3.99	.
4	Co	1a	6	Co	2c	3.98	.
4	Co	1a	7	Co	2c	3.98	.
4	Co	1a	8	Co	2c	2.81	.
4	Co	1a	9	Co	2c	2.81	.
4	Co	1a	10	Fe	4d	2.68	.
4	Co	1a	11	Fe	4d	2.68	.
4	Co	1a	12	Fe	4d	2.68	.
4	Co	1a	13	Fe	4d	2.68	.
4	Co	1a	14	Fe	4d	2.40	.
4	Co	1a	15	Fe	4d	2.40	.
4	Co	1a	16	Fe	4d	2.40	.
4	Co	1a	17	Fe	4d	2.40	.
4	Co	1a	18	Fe	1b	5.04	.
5	Co	1b	6	Co	2c	4.00	.
5	Co	1b	7	Co	2c	4.00	.
5	Co	1b	8	Co	2c	2.81	.
5	Co	1b	9	Co	2c	2.81	.
5	Co	1b	10	Fe	4d	2.41	.
5	Co	1b	11	Fe	4d	2.41	.
5	Co	1b	12	Fe	4d	2.41	.
5	Co	1b	13	Fe	4d	2.41	.
5	Co	1b	14	Fe	4d	2.67	.
5	Co	1b	15	Fe	4d	2.67	.
5	Co	1b	16	Fe	4d	2.67	.
5	Co	1b	17	Fe	4d	2.67	.
5	Co	1b	18	Fe	1b	2.57	.
6	Co	2c	7	Co	2c	3.95	.
6	Co	2c	8	Co	2c	3.12	.
6	Co	2c	9	Co	2c	5.04	.
6	Co	2c	10	Fe	4d	2.52	.
6	Co	2c	11	Fe	4d	2.52	.
6	Co	2c	12	Fe	4d	2.52	.
6	Co	2c	13	Fe	4d	2.52	.
6	Co	2c	14	Fe	4d	2.52	.
6	Co	2c	15	Fe	4d	2.52	.
6	Co	2c	16	Fe	4d	2.52	.
6	Co	2c	17	Fe	4d	2.52	.
6	Co	2c	18	Fe	1b	2.81	.
7	Co	2c	8	Co	2c	5.04	.
7	Co	2c	9	Co	2c	3.12	.
7	Co	2c	10	Fe	4d	2.52	.
7	Co	2c	11	Fe	4d	2.52	.
7	Co	2c	12	Fe	4d	2.52	.
7	Co	2c	13	Fe	4d	2.52	.
7	Co	2c	14	Fe	4d	2.52	.
7	Co	2c	15	Fe	4d	2.52	.
7	Co	2c	16	Fe	4d	2.52	.
7	Co	2c	17	Fe	4d	2.52	.
7	Co	2c	18	Fe	1b	2.81	.
8	Co	2c	9	Co	2c	3.95	.
8	Co	2c	10	Fe	4d	2.53	.
8	Co	2c	11	Fe	4d	2.53	.
8	Co	2c	12	Fe	4d	2.53	.
8	Co	2c	13	Fe	4d	2.53	.
8	Co	2c	14	Fe	4d	2.53	.
8	Co	2c	15	Fe	4d	2.53	.
8	Co	2c	16	Fe	4d	2.53	.
8	Co	2c	17	Fe	4d	2.53	.
8	Co	2c	18	Fe	1b	3.99	.
9	Co	2c	10	Fe	4d	2.53	.
9	Co	2c	11	Fe	4d	2.53	.
9	Co	2c	12	Fe	4d	2.53	.
9	Co	2c	13	Fe	4d	2.53	.
9	Co	2c	14	Fe	4d	2.53	.
9	Co	2c	15	Fe	4d	2.53	.
9	Co	2c	16	Fe	4d	2.53	.
9	Co	2c	17	Fe	4d	2.53	.
9	Co	2c	18	Fe	1b	3.99	.
10	Fe	4d	11	Fe	4d	3.85	.
10	Fe	4d	12	Fe	4d	2.72	.
10	Fe	4d	13	Fe	4d	2.72	.
10	Fe	4d	14	Fe	4d	5.04	.
10	Fe	4d	15	Fe	4d	3.12	.
10	Fe	4d	16	Fe	4d	4.19	.
10	Fe	4d	17	Fe	4d	4.19	.
10	Fe	4d	18	Fe	1b	2.40	.
11	Fe	4d	12	Fe	4d	2.72	.
11	Fe	4d	13	Fe	4d	2.72	.
11	Fe	4d	14	Fe	4d	3.12	.
11	Fe	4d	15	Fe	4d	5.04	.
11	Fe	4d	16	Fe	4d	4.19	.
11	Fe	4d	17	Fe	4d	4.19	.
11	Fe	4d	18	Fe	1b	2.40	.
12	Fe	4d	13	Fe	4d	3.85	.
12	Fe	4d	14	Fe	4d	4.19	.
12	Fe	4d	15	Fe	4d	4.19	.
12	Fe	4d	16	Fe	4d	5.04	.
12	Fe	4d	17	Fe	4d	3.12	.
12	Fe	4d	18	Fe	1b	2.40	.
13	Fe	4d	14	Fe	4d	4.19	.
13	Fe	4d	15	Fe	4d	4.19	.
13	Fe	4d	16	Fe	4d	3.12	.
13	Fe	4d	17	Fe	4d	5.04	.
13	Fe	4d	18	Fe	1b	2.40	.
14	Fe	4d	15	Fe	4d	3.85	.
14	Fe	4d	16	Fe	4d	2.72	.
14	Fe	4d	17	Fe	4d	2.72	.
14	Fe	4d	18	Fe	1b	2.67	.
15	Fe	4d	16	Fe	4d	2.72	.
15	Fe	4d	17	Fe	4d	2.72	.
15	Fe	4d	18	Fe	1b	2.67	.
16	Fe	4d	17	Fe	4d	3.85	.
16	Fe	4d	18	Fe	1b	2.67	.
17	Fe	4d	18	Fe	1b	2.67	.

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:

Fe9Co7N2

ID:

MMD-495

Explore database:

Compounds with the same formula: Fe9Co7N2 (2 entries found)

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

Space group:

Crystal system

tetragonal

Space group number

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe9Co7N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

5.5920

b (Å)

5.5920

c (Å)

6.2660

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

195.941

Density (g/cm3)

7.993

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-13.9 meV/atom

Formation energy above hull

68.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe9Co7N2

2 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

33.35 μB/cell

Averaged magnetic moment

1.85 μB/atom

Magnetic polarization, Js = μ0Ms

1.98 T (= 1575.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.82 MJ/m3 (= 2.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.77

Fe₉Co₇N₂

Compounds with the same formula: Fe₉Co₇N₂ (2 entries found)

Fe₉Co₇N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₉Co₇N₂

33.35 μ_B/cell

1.85 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.98 T (= 1575.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.82 MJ/m³ (= 2.23 meV/cell)