NovoMag Database

Material:

Fe₅Co₃N

ID:

MMD-388

Explore database:

Compounds with the same formula: Fe₅Co₃N (12 entries found)

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

Space group:

Crystal system	tetragonal
Space group number	119
Hermann-Mauguin	I-4m2
Hall	I -4 -2
Point group	-42m

Structure data:

Normalized formula	Fe₅Co₃N
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	5
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)	7.766

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-17.6 meV/atom
Formation energy above hull	64.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₅Co₃N	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	34.75 μ_B/cell
Averaged magnetic moment	1.93 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.01 T (= 1599.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.11 MJ/m³ (= 1.39 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.59

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	2a	0.000000	0.000000	0.000000	-0.04	.	.
2	N	2a	0.500000	0.500000	0.500000	-0.04	.	.
3	Co	4e	0.000000	0.000000	0.297510	1.26	.	.
4	Co	4e	0.000000	0.000000	0.702490	1.26	.	.
5	Co	4e	0.500000	0.500000	0.797510	1.26	.	.
6	Co	4e	0.500000	0.500000	0.202490	1.26	.	.
7	Co	2d	0.000000	0.500000	0.750000	1.86	.	.
8	Co	2d	0.500000	0.000000	0.250000	1.86	.	.
9	Fe	8g	0.758260	0.758260	0.000000	2.41	.	.
10	Fe	8g	0.241740	0.241740	0.000000	2.41	.	.
11	Fe	8g	0.758260	0.241740	0.000000	2.41	.	.
12	Fe	8g	0.241740	0.758260	0.000000	2.41	.	.
13	Fe	8g	0.258260	0.258260	0.500000	2.41	.	.
14	Fe	8g	0.741740	0.741740	0.500000	2.41	.	.
15	Fe	8g	0.258260	0.741740	0.500000	2.41	.	.
16	Fe	8g	0.741740	0.258260	0.500000	2.41	.	.
17	Fe	2c	0.000000	0.500000	0.250000	2.61	.	.
18	Fe	2c	0.500000	0.000000	0.750000	2.61	.	.

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	2a	2	N	2a	5.08	.
1	N	2a	3	Co	4e	1.85	.
1	N	2a	4	Co	4e	1.85	.
1	N	2a	5	Co	4e	4.21	.
1	N	2a	6	Co	4e	4.21	.
1	N	2a	7	Co	2d	3.24	.
1	N	2a	8	Co	2d	3.24	.
1	N	2a	9	Fe	8g	1.94	.
1	N	2a	10	Fe	8g	1.94	.
1	N	2a	11	Fe	8g	1.94	.
1	N	2a	12	Fe	8g	1.94	.
1	N	2a	13	Fe	8g	3.74	.
1	N	2a	14	Fe	8g	3.74	.
1	N	2a	15	Fe	8g	3.74	.
1	N	2a	16	Fe	8g	3.74	.
1	N	2a	17	Fe	2c	3.24	.
1	N	2a	18	Fe	2c	3.24	.
2	N	2a	3	Co	4e	4.21	.
2	N	2a	4	Co	4e	4.21	.
2	N	2a	5	Co	4e	1.85	.
2	N	2a	6	Co	4e	1.85	.
2	N	2a	7	Co	2d	3.24	.
2	N	2a	8	Co	2d	3.24	.
2	N	2a	9	Fe	8g	3.74	.
2	N	2a	10	Fe	8g	3.74	.
2	N	2a	11	Fe	8g	3.74	.
2	N	2a	12	Fe	8g	3.74	.
2	N	2a	13	Fe	8g	1.94	.
2	N	2a	14	Fe	8g	1.94	.
2	N	2a	15	Fe	8g	1.94	.
2	N	2a	16	Fe	8g	1.94	.
2	N	2a	17	Fe	2c	3.24	.
2	N	2a	18	Fe	2c	3.24	.
3	Co	4e	4	Co	4e	2.52	.
3	Co	4e	5	Co	4e	5.08	.
3	Co	4e	6	Co	4e	4.06	.
3	Co	4e	7	Co	2d	4.00	.
3	Co	4e	8	Co	2d	2.86	.
3	Co	4e	9	Fe	8g	2.68	.
3	Co	4e	10	Fe	8g	2.68	.
3	Co	4e	11	Fe	8g	2.68	.
3	Co	4e	12	Fe	8g	2.68	.
3	Co	4e	13	Fe	8g	2.43	.
3	Co	4e	14	Fe	8g	2.43	.
3	Co	4e	15	Fe	8g	2.43	.
3	Co	4e	16	Fe	8g	2.43	.
3	Co	4e	17	Fe	2c	2.86	.
3	Co	4e	18	Fe	2c	4.00	.
4	Co	4e	5	Co	4e	4.06	.
4	Co	4e	6	Co	4e	5.08	.
4	Co	4e	7	Co	2d	2.86	.
4	Co	4e	8	Co	2d	4.00	.
4	Co	4e	9	Fe	8g	2.68	.
4	Co	4e	10	Fe	8g	2.68	.
4	Co	4e	11	Fe	8g	2.68	.
4	Co	4e	12	Fe	8g	2.68	.
4	Co	4e	13	Fe	8g	2.43	.
4	Co	4e	14	Fe	8g	2.43	.
4	Co	4e	15	Fe	8g	2.43	.
4	Co	4e	16	Fe	8g	2.43	.
4	Co	4e	17	Fe	2c	4.00	.
4	Co	4e	18	Fe	2c	2.86	.
5	Co	4e	6	Co	4e	2.52	.
5	Co	4e	7	Co	2d	2.86	.
5	Co	4e	8	Co	2d	4.00	.
5	Co	4e	9	Fe	8g	2.43	.
5	Co	4e	10	Fe	8g	2.43	.
5	Co	4e	11	Fe	8g	2.43	.
5	Co	4e	12	Fe	8g	2.43	.
5	Co	4e	13	Fe	8g	2.68	.
5	Co	4e	14	Fe	8g	2.68	.
5	Co	4e	15	Fe	8g	2.68	.
5	Co	4e	16	Fe	8g	2.68	.
5	Co	4e	17	Fe	2c	4.00	.
5	Co	4e	18	Fe	2c	2.86	.
6	Co	4e	7	Co	2d	4.00	.
6	Co	4e	8	Co	2d	2.86	.
6	Co	4e	9	Fe	8g	2.43	.
6	Co	4e	10	Fe	8g	2.43	.
6	Co	4e	11	Fe	8g	2.43	.
6	Co	4e	12	Fe	8g	2.43	.
6	Co	4e	13	Fe	8g	2.68	.
6	Co	4e	14	Fe	8g	2.68	.
6	Co	4e	15	Fe	8g	2.68	.
6	Co	4e	16	Fe	8g	2.68	.
6	Co	4e	17	Fe	2c	2.86	.
6	Co	4e	18	Fe	2c	4.00	.
7	Co	2d	8	Co	2d	5.08	.
7	Co	2d	9	Fe	8g	2.54	.
7	Co	2d	10	Fe	8g	2.54	.
7	Co	2d	11	Fe	8g	2.54	.
7	Co	2d	12	Fe	8g	2.54	.
7	Co	2d	13	Fe	8g	2.54	.
7	Co	2d	14	Fe	8g	2.54	.
7	Co	2d	15	Fe	8g	2.54	.
7	Co	2d	16	Fe	8g	2.54	.
7	Co	2d	17	Fe	2c	3.11	.
7	Co	2d	18	Fe	2c	4.02	.
8	Co	2d	9	Fe	8g	2.54	.
8	Co	2d	10	Fe	8g	2.54	.
8	Co	2d	11	Fe	8g	2.54	.
8	Co	2d	12	Fe	8g	2.54	.
8	Co	2d	13	Fe	8g	2.54	.
8	Co	2d	14	Fe	8g	2.54	.
8	Co	2d	15	Fe	8g	2.54	.
8	Co	2d	16	Fe	8g	2.54	.
8	Co	2d	17	Fe	2c	4.02	.
8	Co	2d	18	Fe	2c	3.11	.
9	Fe	8g	10	Fe	8g	3.88	.
9	Fe	8g	11	Fe	8g	2.75	.
9	Fe	8g	12	Fe	8g	2.75	.
9	Fe	8g	13	Fe	8g	5.08	.
9	Fe	8g	14	Fe	8g	3.12	.
9	Fe	8g	15	Fe	8g	4.22	.
9	Fe	8g	16	Fe	8g	4.22	.
9	Fe	8g	17	Fe	2c	2.54	.
9	Fe	8g	18	Fe	2c	2.54	.
10	Fe	8g	11	Fe	8g	2.75	.
10	Fe	8g	12	Fe	8g	2.75	.
10	Fe	8g	13	Fe	8g	3.12	.
10	Fe	8g	14	Fe	8g	5.08	.
10	Fe	8g	15	Fe	8g	4.22	.
10	Fe	8g	16	Fe	8g	4.22	.
10	Fe	8g	17	Fe	2c	2.54	.
10	Fe	8g	18	Fe	2c	2.54	.
11	Fe	8g	12	Fe	8g	3.88	.
11	Fe	8g	13	Fe	8g	4.22	.
11	Fe	8g	14	Fe	8g	4.22	.
11	Fe	8g	15	Fe	8g	5.08	.
11	Fe	8g	16	Fe	8g	3.12	.
11	Fe	8g	17	Fe	2c	2.54	.
11	Fe	8g	18	Fe	2c	2.54	.
12	Fe	8g	13	Fe	8g	4.22	.
12	Fe	8g	14	Fe	8g	4.22	.
12	Fe	8g	15	Fe	8g	3.12	.
12	Fe	8g	16	Fe	8g	5.08	.
12	Fe	8g	17	Fe	2c	2.54	.
12	Fe	8g	18	Fe	2c	2.54	.
13	Fe	8g	14	Fe	8g	3.88	.
13	Fe	8g	15	Fe	8g	2.75	.
13	Fe	8g	16	Fe	8g	2.75	.
13	Fe	8g	17	Fe	2c	2.54	.
13	Fe	8g	18	Fe	2c	2.54	.
14	Fe	8g	15	Fe	8g	2.75	.
14	Fe	8g	16	Fe	8g	2.75	.
14	Fe	8g	17	Fe	2c	2.54	.
14	Fe	8g	18	Fe	2c	2.54	.
15	Fe	8g	16	Fe	8g	3.88	.
15	Fe	8g	17	Fe	2c	2.54	.
15	Fe	8g	18	Fe	2c	2.54	.
16	Fe	8g	17	Fe	2c	2.54	.
16	Fe	8g	18	Fe	2c	2.54	.
17	Fe	2c	18	Fe	2c	5.08	.

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:

Fe5Co3N

ID:

MMD-388

Explore database:

Compounds with the same formula: Fe5Co3N (12 entries found)

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

Space group:

Crystal system

tetragonal

Space group number

119

Hermann-Mauguin

I-4m2

Hall

I -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe5Co3N

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

5

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)

7.766

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-17.6 meV/atom

Formation energy above hull

64.8 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe5Co3N

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

34.75 μB/cell

Averaged magnetic moment

1.93 μB/atom

Magnetic polarization, Js = μ0Ms

2.01 T (= 1599.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.11 MJ/m3 (= 1.39 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.59

Fe₅Co₃N

Compounds with the same formula: Fe₅Co₃N (12 entries found)

Fe₅Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₅Co₃N

34.75 μ_B/cell

1.93 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.01 T (= 1599.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.11 MJ/m³ (= 1.39 meV/cell)