NovoMag Database

Material:

Fe₃Co₅N

ID:

MMD-401

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)	5.0830
b (Å)	5.0830
c (Å)	7.1790
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	185.483
Density (g/cm³)	8.527

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-12.3 meV/atom
Formation energy above hull	47.6 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	25.17 μ_B/cell
Averaged magnetic moment	1.40 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	0.34 MJ/m³ (= 0.39 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.41

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	-0.03	.	.
2	N	1d	0.500000	0.500000	0.500000	-0.05	.	.
3	Co	4j	0.256140	0.256140	0.000000	0.97	.	.
4	Co	4j	0.743860	0.743860	0.000000	0.97	.	.
5	Co	4j	0.743860	0.256140	0.000000	0.97	.	.
6	Co	4j	0.256140	0.743860	0.000000	0.97	.	.
7	Co	4k	0.759270	0.759270	0.500000	1.09	.	.
8	Co	4k	0.240730	0.240730	0.500000	1.09	.	.
9	Co	4k	0.240730	0.759270	0.500000	1.09	.	.
10	Co	4k	0.759270	0.240730	0.500000	1.09	.	.
11	Co	2g	0.000000	0.000000	0.741310	1.12	.	.
12	Co	2g	0.000000	0.000000	0.258690	1.12	.	.
13	Fe	2h	0.500000	0.500000	0.241100	1.65	.	.
14	Fe	2h	0.500000	0.500000	0.758900	1.65	.	.
15	Fe	4i	0.000000	0.500000	0.249790	2.60	.	.
16	Fe	4i	0.000000	0.500000	0.750210	2.60	.	.
17	Fe	4i	0.500000	0.000000	0.249790	2.60	.	.
18	Fe	4i	0.500000	0.000000	0.750210	2.60	.	.

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	4j	1.84	.
1	N	1a	4	Co	4j	1.84	.
1	N	1a	5	Co	4j	1.84	.
1	N	1a	6	Co	4j	1.84	.
1	N	1a	7	Co	4k	3.98	.
1	N	1a	8	Co	4k	3.98	.
1	N	1a	9	Co	4k	3.98	.
1	N	1a	10	Co	4k	3.98	.
1	N	1a	11	Co	2g	1.86	.
1	N	1a	12	Co	2g	1.86	.
1	N	1a	13	Fe	2h	3.99	.
1	N	1a	14	Fe	2h	3.99	.
1	N	1a	15	Fe	4i	3.11	.
1	N	1a	16	Fe	4i	3.11	.
1	N	1a	17	Fe	4i	3.11	.
1	N	1a	18	Fe	4i	3.11	.
2	N	1d	3	Co	4j	3.99	.
2	N	1d	4	Co	4j	3.99	.
2	N	1d	5	Co	4j	3.99	.
2	N	1d	6	Co	4j	3.99	.
2	N	1d	7	Co	4k	1.86	.
2	N	1d	8	Co	4k	1.86	.
2	N	1d	9	Co	4k	1.86	.
2	N	1d	10	Co	4k	1.86	.
2	N	1d	11	Co	2g	3.99	.
2	N	1d	12	Co	2g	3.99	.
2	N	1d	13	Fe	2h	1.86	.
2	N	1d	14	Fe	2h	1.86	.
2	N	1d	15	Fe	4i	3.11	.
2	N	1d	16	Fe	4i	3.11	.
2	N	1d	17	Fe	4i	3.11	.
2	N	1d	18	Fe	4i	3.11	.
3	Co	4j	4	Co	4j	3.51	.
3	Co	4j	5	Co	4j	2.48	.
3	Co	4j	6	Co	4j	2.48	.
3	Co	4j	7	Co	4k	5.06	.
3	Co	4j	8	Co	4k	3.59	.
3	Co	4j	9	Co	4k	4.39	.
3	Co	4j	10	Co	4k	4.39	.
3	Co	4j	11	Co	2g	2.62	.
3	Co	4j	12	Co	2g	2.62	.
3	Co	4j	13	Fe	2h	2.46	.
3	Co	4j	14	Fe	2h	2.46	.
3	Co	4j	15	Fe	4i	2.54	.
3	Co	4j	16	Fe	4i	2.54	.
3	Co	4j	17	Fe	4i	2.54	.
3	Co	4j	18	Fe	4i	2.54	.
4	Co	4j	5	Co	4j	2.48	.
4	Co	4j	6	Co	4j	2.48	.
4	Co	4j	7	Co	4k	3.59	.
4	Co	4j	8	Co	4k	5.06	.
4	Co	4j	9	Co	4k	4.39	.
4	Co	4j	10	Co	4k	4.39	.
4	Co	4j	11	Co	2g	2.62	.
4	Co	4j	12	Co	2g	2.62	.
4	Co	4j	13	Fe	2h	2.46	.
4	Co	4j	14	Fe	2h	2.46	.
4	Co	4j	15	Fe	4i	2.54	.
4	Co	4j	16	Fe	4i	2.54	.
4	Co	4j	17	Fe	4i	2.54	.
4	Co	4j	18	Fe	4i	2.54	.
5	Co	4j	6	Co	4j	3.51	.
5	Co	4j	7	Co	4k	4.39	.
5	Co	4j	8	Co	4k	4.39	.
5	Co	4j	9	Co	4k	5.06	.
5	Co	4j	10	Co	4k	3.59	.
5	Co	4j	11	Co	2g	2.62	.
5	Co	4j	12	Co	2g	2.62	.
5	Co	4j	13	Fe	2h	2.46	.
5	Co	4j	14	Fe	2h	2.46	.
5	Co	4j	15	Fe	4i	2.54	.
5	Co	4j	16	Fe	4i	2.54	.
5	Co	4j	17	Fe	4i	2.54	.
5	Co	4j	18	Fe	4i	2.54	.
6	Co	4j	7	Co	4k	4.39	.
6	Co	4j	8	Co	4k	4.39	.
6	Co	4j	9	Co	4k	3.59	.
6	Co	4j	10	Co	4k	5.06	.
6	Co	4j	11	Co	2g	2.62	.
6	Co	4j	12	Co	2g	2.62	.
6	Co	4j	13	Fe	2h	2.46	.
6	Co	4j	14	Fe	2h	2.46	.
6	Co	4j	15	Fe	4i	2.54	.
6	Co	4j	16	Fe	4i	2.54	.
6	Co	4j	17	Fe	4i	2.54	.
6	Co	4j	18	Fe	4i	2.54	.
7	Co	4k	8	Co	4k	3.46	.
7	Co	4k	9	Co	4k	2.45	.
7	Co	4k	10	Co	4k	2.45	.
7	Co	4k	11	Co	2g	2.45	.
7	Co	4k	12	Co	2g	2.45	.
7	Co	4k	13	Fe	2h	2.63	.
7	Co	4k	14	Fe	2h	2.63	.
7	Co	4k	15	Fe	4i	2.54	.
7	Co	4k	16	Fe	4i	2.54	.
7	Co	4k	17	Fe	4i	2.54	.
7	Co	4k	18	Fe	4i	2.54	.
8	Co	4k	9	Co	4k	2.45	.
8	Co	4k	10	Co	4k	2.45	.
8	Co	4k	11	Co	2g	2.45	.
8	Co	4k	12	Co	2g	2.45	.
8	Co	4k	13	Fe	2h	2.63	.
8	Co	4k	14	Fe	2h	2.63	.
8	Co	4k	15	Fe	4i	2.54	.
8	Co	4k	16	Fe	4i	2.54	.
8	Co	4k	17	Fe	4i	2.54	.
8	Co	4k	18	Fe	4i	2.54	.
9	Co	4k	10	Co	4k	3.46	.
9	Co	4k	11	Co	2g	2.45	.
9	Co	4k	12	Co	2g	2.45	.
9	Co	4k	13	Fe	2h	2.63	.
9	Co	4k	14	Fe	2h	2.63	.
9	Co	4k	15	Fe	4i	2.54	.
9	Co	4k	16	Fe	4i	2.54	.
9	Co	4k	17	Fe	4i	2.54	.
9	Co	4k	18	Fe	4i	2.54	.
10	Co	4k	11	Co	2g	2.45	.
10	Co	4k	12	Co	2g	2.45	.
10	Co	4k	13	Fe	2h	2.63	.
10	Co	4k	14	Fe	2h	2.63	.
10	Co	4k	15	Fe	4i	2.54	.
10	Co	4k	16	Fe	4i	2.54	.
10	Co	4k	17	Fe	4i	2.54	.
10	Co	4k	18	Fe	4i	2.54	.
11	Co	2g	12	Co	2g	3.46	.
11	Co	2g	13	Fe	2h	5.08	.
11	Co	2g	14	Fe	2h	3.60	.
11	Co	2g	15	Fe	4i	4.35	.
11	Co	2g	16	Fe	4i	2.54	.
11	Co	2g	17	Fe	4i	4.35	.
11	Co	2g	18	Fe	4i	2.54	.
12	Co	2g	13	Fe	2h	3.60	.
12	Co	2g	14	Fe	2h	5.08	.
12	Co	2g	15	Fe	4i	2.54	.
12	Co	2g	16	Fe	4i	4.35	.
12	Co	2g	17	Fe	4i	2.54	.
12	Co	2g	18	Fe	4i	4.35	.
13	Fe	2h	14	Fe	2h	3.46	.
13	Fe	2h	15	Fe	4i	2.54	.
13	Fe	2h	16	Fe	4i	4.34	.
13	Fe	2h	17	Fe	4i	2.54	.
13	Fe	2h	18	Fe	4i	4.34	.
14	Fe	2h	15	Fe	4i	4.34	.
14	Fe	2h	16	Fe	4i	2.54	.
14	Fe	2h	17	Fe	4i	4.34	.
14	Fe	2h	18	Fe	4i	2.54	.
15	Fe	4i	16	Fe	4i	3.59	.
15	Fe	4i	17	Fe	4i	3.59	.
15	Fe	4i	18	Fe	4i	5.08	.
16	Fe	4i	17	Fe	4i	5.08	.
16	Fe	4i	18	Fe	4i	3.59	.
17	Fe	4i	18	Fe	4i	3.59	.

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-401

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)

5.0830

b (Å)

5.0830

c (Å)

7.1790

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.483

Density (g/cm3)

8.527

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-12.3 meV/atom

Formation energy above hull

47.6 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

25.17 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.58 T (= 1257.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.34 MJ/m3 (= 0.39 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.41

Fe₃Co₅N

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

Fe₃Co₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₅N

25.17 μ_B/cell

1.40 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

0.34 MJ/m³ (= 0.39 meV/cell)