NovoMag Database

Material:

Fe₃Co₅N

ID:

MMD-491

Explore database:

Compounds with the same formula: Fe₃Co₅N (9 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	Fe₃Co₅N
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)	5.1115
b (Å)	5.1115
c (Å)	7.2220
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	188.692
Density (g/cm³)	8.381

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-14.4 meV/atom
Formation energy above hull	45.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₃Co₅N	9 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	25.58 μ_B/cell
Averaged magnetic moment	1.42 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.58 T (= 1257.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.29 MJ/m³ (= 0.34 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.38

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	1c	0.500000	0.500000	0.000000	-0.03	.	.
2	N	1b	0.000000	0.000000	0.500000	-0.05	.	.
3	Co	4j	0.244270	0.244270	0.000000	0.99	.	.
4	Co	4j	0.755730	0.755730	0.000000	0.99	.	.
5	Co	4j	0.755730	0.244270	0.000000	0.99	.	.
6	Co	4j	0.244270	0.755730	0.000000	0.99	.	.
7	Co	4k	0.741070	0.741070	0.500000	1.10	.	.
8	Co	4k	0.258930	0.258930	0.500000	1.10	.	.
9	Co	4k	0.258930	0.741070	0.500000	1.10	.	.
10	Co	4k	0.741070	0.258930	0.500000	1.10	.	.
11	Co	2h	0.500000	0.500000	0.258310	1.14	.	.
12	Co	2h	0.500000	0.500000	0.741690	1.14	.	.
13	Fe	2g	0.000000	0.000000	0.759020	1.73	.	.
14	Fe	2g	0.000000	0.000000	0.240980	1.73	.	.
15	Fe	4i	0.000000	0.500000	0.750160	2.63	.	.
16	Fe	4i	0.000000	0.500000	0.249840	2.63	.	.
17	Fe	4i	0.500000	0.000000	0.750160	2.63	.	.
18	Fe	4i	0.500000	0.000000	0.249840	2.63	.	.

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	1c	2	N	1b	5.11	.
1	N	1c	3	Co	4j	1.85	.
1	N	1c	4	Co	4j	1.85	.
1	N	1c	5	Co	4j	1.85	.
1	N	1c	6	Co	4j	1.85	.
1	N	1c	7	Co	4k	4.01	.
1	N	1c	8	Co	4k	4.01	.
1	N	1c	9	Co	4k	4.01	.
1	N	1c	10	Co	4k	4.01	.
1	N	1c	11	Co	2h	1.87	.
1	N	1c	12	Co	2h	1.87	.
1	N	1c	13	Fe	2g	4.01	.
1	N	1c	14	Fe	2g	4.01	.
1	N	1c	15	Fe	4i	3.13	.
1	N	1c	16	Fe	4i	3.13	.
1	N	1c	17	Fe	4i	3.13	.
1	N	1c	18	Fe	4i	3.13	.
2	N	1b	3	Co	4j	4.02	.
2	N	1b	4	Co	4j	4.02	.
2	N	1b	5	Co	4j	4.02	.
2	N	1b	6	Co	4j	4.02	.
2	N	1b	7	Co	4k	1.87	.
2	N	1b	8	Co	4k	1.87	.
2	N	1b	9	Co	4k	1.87	.
2	N	1b	10	Co	4k	1.87	.
2	N	1b	11	Co	2h	4.01	.
2	N	1b	12	Co	2h	4.01	.
2	N	1b	13	Fe	2g	1.87	.
2	N	1b	14	Fe	2g	1.87	.
2	N	1b	15	Fe	4i	3.13	.
2	N	1b	16	Fe	4i	3.13	.
2	N	1b	17	Fe	4i	3.13	.
2	N	1b	18	Fe	4i	3.13	.
3	Co	4j	4	Co	4j	3.53	.
3	Co	4j	5	Co	4j	2.50	.
3	Co	4j	6	Co	4j	2.50	.
3	Co	4j	7	Co	4k	5.09	.
3	Co	4j	8	Co	4k	3.61	.
3	Co	4j	9	Co	4k	4.42	.
3	Co	4j	10	Co	4k	4.42	.
3	Co	4j	11	Co	2h	2.63	.
3	Co	4j	12	Co	2h	2.63	.
3	Co	4j	13	Fe	2g	2.48	.
3	Co	4j	14	Fe	2g	2.48	.
3	Co	4j	15	Fe	4i	2.55	.
3	Co	4j	16	Fe	4i	2.55	.
3	Co	4j	17	Fe	4i	2.55	.
3	Co	4j	18	Fe	4i	2.55	.
4	Co	4j	5	Co	4j	2.50	.
4	Co	4j	6	Co	4j	2.50	.
4	Co	4j	7	Co	4k	3.61	.
4	Co	4j	8	Co	4k	5.09	.
4	Co	4j	9	Co	4k	4.42	.
4	Co	4j	10	Co	4k	4.42	.
4	Co	4j	11	Co	2h	2.63	.
4	Co	4j	12	Co	2h	2.63	.
4	Co	4j	13	Fe	2g	2.48	.
4	Co	4j	14	Fe	2g	2.48	.
4	Co	4j	15	Fe	4i	2.55	.
4	Co	4j	16	Fe	4i	2.55	.
4	Co	4j	17	Fe	4i	2.55	.
4	Co	4j	18	Fe	4i	2.55	.
5	Co	4j	6	Co	4j	3.53	.
5	Co	4j	7	Co	4k	4.42	.
5	Co	4j	8	Co	4k	4.42	.
5	Co	4j	9	Co	4k	5.09	.
5	Co	4j	10	Co	4k	3.61	.
5	Co	4j	11	Co	2h	2.63	.
5	Co	4j	12	Co	2h	2.63	.
5	Co	4j	13	Fe	2g	2.48	.
5	Co	4j	14	Fe	2g	2.48	.
5	Co	4j	15	Fe	4i	2.55	.
5	Co	4j	16	Fe	4i	2.55	.
5	Co	4j	17	Fe	4i	2.55	.
5	Co	4j	18	Fe	4i	2.55	.
6	Co	4j	7	Co	4k	4.42	.
6	Co	4j	8	Co	4k	4.42	.
6	Co	4j	9	Co	4k	3.61	.
6	Co	4j	10	Co	4k	5.09	.
6	Co	4j	11	Co	2h	2.63	.
6	Co	4j	12	Co	2h	2.63	.
6	Co	4j	13	Fe	2g	2.48	.
6	Co	4j	14	Fe	2g	2.48	.
6	Co	4j	15	Fe	4i	2.55	.
6	Co	4j	16	Fe	4i	2.55	.
6	Co	4j	17	Fe	4i	2.55	.
6	Co	4j	18	Fe	4i	2.55	.
7	Co	4k	8	Co	4k	3.49	.
7	Co	4k	9	Co	4k	2.46	.
7	Co	4k	10	Co	4k	2.46	.
7	Co	4k	11	Co	2h	2.47	.
7	Co	4k	12	Co	2h	2.47	.
7	Co	4k	13	Fe	2g	2.65	.
7	Co	4k	14	Fe	2g	2.65	.
7	Co	4k	15	Fe	4i	2.56	.
7	Co	4k	16	Fe	4i	2.56	.
7	Co	4k	17	Fe	4i	2.56	.
7	Co	4k	18	Fe	4i	2.56	.
8	Co	4k	9	Co	4k	2.46	.
8	Co	4k	10	Co	4k	2.46	.
8	Co	4k	11	Co	2h	2.47	.
8	Co	4k	12	Co	2h	2.47	.
8	Co	4k	13	Fe	2g	2.65	.
8	Co	4k	14	Fe	2g	2.65	.
8	Co	4k	15	Fe	4i	2.56	.
8	Co	4k	16	Fe	4i	2.56	.
8	Co	4k	17	Fe	4i	2.56	.
8	Co	4k	18	Fe	4i	2.56	.
9	Co	4k	10	Co	4k	3.49	.
9	Co	4k	11	Co	2h	2.47	.
9	Co	4k	12	Co	2h	2.47	.
9	Co	4k	13	Fe	2g	2.65	.
9	Co	4k	14	Fe	2g	2.65	.
9	Co	4k	15	Fe	4i	2.56	.
9	Co	4k	16	Fe	4i	2.56	.
9	Co	4k	17	Fe	4i	2.56	.
9	Co	4k	18	Fe	4i	2.56	.
10	Co	4k	11	Co	2h	2.47	.
10	Co	4k	12	Co	2h	2.47	.
10	Co	4k	13	Fe	2g	2.65	.
10	Co	4k	14	Fe	2g	2.65	.
10	Co	4k	15	Fe	4i	2.56	.
10	Co	4k	16	Fe	4i	2.56	.
10	Co	4k	17	Fe	4i	2.56	.
10	Co	4k	18	Fe	4i	2.56	.
11	Co	2h	12	Co	2h	3.49	.
11	Co	2h	13	Fe	2g	5.11	.
11	Co	2h	14	Fe	2g	3.62	.
11	Co	2h	15	Fe	4i	4.38	.
11	Co	2h	16	Fe	4i	2.56	.
11	Co	2h	17	Fe	4i	4.38	.
11	Co	2h	18	Fe	4i	2.56	.
12	Co	2h	13	Fe	2g	3.62	.
12	Co	2h	14	Fe	2g	5.11	.
12	Co	2h	15	Fe	4i	2.56	.
12	Co	2h	16	Fe	4i	4.38	.
12	Co	2h	17	Fe	4i	2.56	.
12	Co	2h	18	Fe	4i	4.38	.
13	Fe	2g	14	Fe	2g	3.48	.
13	Fe	2g	15	Fe	4i	2.56	.
13	Fe	2g	16	Fe	4i	4.37	.
13	Fe	2g	17	Fe	4i	2.56	.
13	Fe	2g	18	Fe	4i	4.37	.
14	Fe	2g	15	Fe	4i	4.37	.
14	Fe	2g	16	Fe	4i	2.56	.
14	Fe	2g	17	Fe	4i	4.37	.
14	Fe	2g	18	Fe	4i	2.56	.
15	Fe	4i	16	Fe	4i	3.61	.
15	Fe	4i	17	Fe	4i	3.61	.
15	Fe	4i	18	Fe	4i	5.11	.
16	Fe	4i	17	Fe	4i	5.11	.
16	Fe	4i	18	Fe	4i	3.61	.
17	Fe	4i	18	Fe	4i	3.61	.

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, 8) 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:

Fe3Co5N

ID:

MMD-491

Explore database:

Compounds with the same formula: Fe3Co5N (9 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

Fe3Co5N

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)

5.1115

b (Å)

5.1115

c (Å)

7.2220

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.692

Density (g/cm3)

8.381

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-14.4 meV/atom

Formation energy above hull

45.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Co5N

9 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

25.58 μB/cell

Averaged magnetic moment

1.42 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.29 MJ/m3 (= 0.34 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.38

Fe₃Co₅N

Compounds with the same formula: Fe₃Co₅N (9 entries found)

Fe₃Co₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₅N

25.58 μ_B/cell

1.42 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.58 T (= 1257.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.29 MJ/m³ (= 0.34 meV/cell)