NovoMag Database

Material:

Fe₄Co₄N

ID:

MMD-402

Explore database:

Compounds with the same formula: Fe₄Co₄N (10 entries found)

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

Space group:

Crystal system	tetragonal
Space group number	139
Hermann-Mauguin	I4/mmm
Hall	-I 4 2
Point group	4/mmm

Structure data:

Normalized formula	Fe₄Co₄N
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	4
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)	8.471

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	2.4 meV/atom
Formation energy above hull	77.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₄Co₄N	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	26.40 μ_B/cell
Averaged magnetic moment	1.47 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.66 T (= 1321.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.19 MJ/m³ (= 0.22 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.29

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	-0.06	.	.
2	N	2a	0.500000	0.500000	0.500000	-0.06	.	.
3	Co	8h	0.256400	0.256400	0.000000	0.98	.	.
4	Co	8h	0.743600	0.743600	0.000000	0.98	.	.
5	Co	8h	0.743600	0.256400	0.000000	0.98	.	.
6	Co	8h	0.256400	0.743600	0.000000	0.98	.	.
7	Co	8h	0.756400	0.756400	0.500000	0.98	.	.
8	Co	8h	0.243600	0.243600	0.500000	0.98	.	.
9	Co	8h	0.243600	0.756400	0.500000	0.98	.	.
10	Co	8h	0.756400	0.243600	0.500000	0.98	.	.
11	Fe	4e	0.000000	0.000000	0.261740	1.82	.	.
12	Fe	4e	0.000000	0.000000	0.738260	1.82	.	.
13	Fe	4e	0.500000	0.500000	0.761740	1.82	.	.
14	Fe	4e	0.500000	0.500000	0.238260	1.82	.	.
15	Fe	4d	0.000000	0.500000	0.250000	2.55	.	.
16	Fe	4d	0.000000	0.500000	0.750000	2.55	.	.
17	Fe	4d	0.500000	0.000000	0.250000	2.55	.	.
18	Fe	4d	0.500000	0.000000	0.750000	2.55	.	.

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	8h	1.84	.
1	N	2a	4	Co	8h	1.84	.
1	N	2a	5	Co	8h	1.84	.
1	N	2a	6	Co	8h	1.84	.
1	N	2a	7	Co	8h	3.99	.
1	N	2a	8	Co	8h	3.99	.
1	N	2a	9	Co	8h	3.99	.
1	N	2a	10	Co	8h	3.99	.
1	N	2a	11	Fe	4e	1.88	.
1	N	2a	12	Fe	4e	1.88	.
1	N	2a	13	Fe	4e	3.98	.
1	N	2a	14	Fe	4e	3.98	.
1	N	2a	15	Fe	4d	3.11	.
1	N	2a	16	Fe	4d	3.11	.
1	N	2a	17	Fe	4d	3.11	.
1	N	2a	18	Fe	4d	3.11	.
2	N	2a	3	Co	8h	3.99	.
2	N	2a	4	Co	8h	3.99	.
2	N	2a	5	Co	8h	3.99	.
2	N	2a	6	Co	8h	3.99	.
2	N	2a	7	Co	8h	1.84	.
2	N	2a	8	Co	8h	1.84	.
2	N	2a	9	Co	8h	1.84	.
2	N	2a	10	Co	8h	1.84	.
2	N	2a	11	Fe	4e	3.98	.
2	N	2a	12	Fe	4e	3.98	.
2	N	2a	13	Fe	4e	1.88	.
2	N	2a	14	Fe	4e	1.88	.
2	N	2a	15	Fe	4d	3.11	.
2	N	2a	16	Fe	4d	3.11	.
2	N	2a	17	Fe	4d	3.11	.
2	N	2a	18	Fe	4d	3.11	.
3	Co	8h	4	Co	8h	3.50	.
3	Co	8h	5	Co	8h	2.48	.
3	Co	8h	6	Co	8h	2.48	.
3	Co	8h	7	Co	8h	5.08	.
3	Co	8h	8	Co	8h	3.59	.
3	Co	8h	9	Co	8h	4.40	.
3	Co	8h	10	Co	8h	4.40	.
3	Co	8h	11	Fe	4e	2.63	.
3	Co	8h	12	Fe	4e	2.63	.
3	Co	8h	13	Fe	4e	2.45	.
3	Co	8h	14	Fe	4e	2.45	.
3	Co	8h	15	Fe	4d	2.54	.
3	Co	8h	16	Fe	4d	2.54	.
3	Co	8h	17	Fe	4d	2.54	.
3	Co	8h	18	Fe	4d	2.54	.
4	Co	8h	5	Co	8h	2.48	.
4	Co	8h	6	Co	8h	2.48	.
4	Co	8h	7	Co	8h	3.59	.
4	Co	8h	8	Co	8h	5.08	.
4	Co	8h	9	Co	8h	4.40	.
4	Co	8h	10	Co	8h	4.40	.
4	Co	8h	11	Fe	4e	2.63	.
4	Co	8h	12	Fe	4e	2.63	.
4	Co	8h	13	Fe	4e	2.45	.
4	Co	8h	14	Fe	4e	2.45	.
4	Co	8h	15	Fe	4d	2.54	.
4	Co	8h	16	Fe	4d	2.54	.
4	Co	8h	17	Fe	4d	2.54	.
4	Co	8h	18	Fe	4d	2.54	.
5	Co	8h	6	Co	8h	3.50	.
5	Co	8h	7	Co	8h	4.40	.
5	Co	8h	8	Co	8h	4.40	.
5	Co	8h	9	Co	8h	5.08	.
5	Co	8h	10	Co	8h	3.59	.
5	Co	8h	11	Fe	4e	2.63	.
5	Co	8h	12	Fe	4e	2.63	.
5	Co	8h	13	Fe	4e	2.45	.
5	Co	8h	14	Fe	4e	2.45	.
5	Co	8h	15	Fe	4d	2.54	.
5	Co	8h	16	Fe	4d	2.54	.
5	Co	8h	17	Fe	4d	2.54	.
5	Co	8h	18	Fe	4d	2.54	.
6	Co	8h	7	Co	8h	4.40	.
6	Co	8h	8	Co	8h	4.40	.
6	Co	8h	9	Co	8h	3.59	.
6	Co	8h	10	Co	8h	5.08	.
6	Co	8h	11	Fe	4e	2.63	.
6	Co	8h	12	Fe	4e	2.63	.
6	Co	8h	13	Fe	4e	2.45	.
6	Co	8h	14	Fe	4e	2.45	.
6	Co	8h	15	Fe	4d	2.54	.
6	Co	8h	16	Fe	4d	2.54	.
6	Co	8h	17	Fe	4d	2.54	.
6	Co	8h	18	Fe	4d	2.54	.
7	Co	8h	8	Co	8h	3.50	.
7	Co	8h	9	Co	8h	2.48	.
7	Co	8h	10	Co	8h	2.48	.
7	Co	8h	11	Fe	4e	2.45	.
7	Co	8h	12	Fe	4e	2.45	.
7	Co	8h	13	Fe	4e	2.63	.
7	Co	8h	14	Fe	4e	2.63	.
7	Co	8h	15	Fe	4d	2.54	.
7	Co	8h	16	Fe	4d	2.54	.
7	Co	8h	17	Fe	4d	2.54	.
7	Co	8h	18	Fe	4d	2.54	.
8	Co	8h	9	Co	8h	2.48	.
8	Co	8h	10	Co	8h	2.48	.
8	Co	8h	11	Fe	4e	2.45	.
8	Co	8h	12	Fe	4e	2.45	.
8	Co	8h	13	Fe	4e	2.63	.
8	Co	8h	14	Fe	4e	2.63	.
8	Co	8h	15	Fe	4d	2.54	.
8	Co	8h	16	Fe	4d	2.54	.
8	Co	8h	17	Fe	4d	2.54	.
8	Co	8h	18	Fe	4d	2.54	.
9	Co	8h	10	Co	8h	3.50	.
9	Co	8h	11	Fe	4e	2.45	.
9	Co	8h	12	Fe	4e	2.45	.
9	Co	8h	13	Fe	4e	2.63	.
9	Co	8h	14	Fe	4e	2.63	.
9	Co	8h	15	Fe	4d	2.54	.
9	Co	8h	16	Fe	4d	2.54	.
9	Co	8h	17	Fe	4d	2.54	.
9	Co	8h	18	Fe	4d	2.54	.
10	Co	8h	11	Fe	4e	2.45	.
10	Co	8h	12	Fe	4e	2.45	.
10	Co	8h	13	Fe	4e	2.63	.
10	Co	8h	14	Fe	4e	2.63	.
10	Co	8h	15	Fe	4d	2.54	.
10	Co	8h	16	Fe	4d	2.54	.
10	Co	8h	17	Fe	4d	2.54	.
10	Co	8h	18	Fe	4d	2.54	.
11	Fe	4e	12	Fe	4e	3.42	.
11	Fe	4e	13	Fe	4e	5.08	.
11	Fe	4e	14	Fe	4e	3.60	.
11	Fe	4e	15	Fe	4d	2.54	.
11	Fe	4e	16	Fe	4d	4.33	.
11	Fe	4e	17	Fe	4d	2.54	.
11	Fe	4e	18	Fe	4d	4.33	.
12	Fe	4e	13	Fe	4e	3.60	.
12	Fe	4e	14	Fe	4e	5.08	.
12	Fe	4e	15	Fe	4d	4.33	.
12	Fe	4e	16	Fe	4d	2.54	.
12	Fe	4e	17	Fe	4d	4.33	.
12	Fe	4e	18	Fe	4d	2.54	.
13	Fe	4e	14	Fe	4e	3.42	.
13	Fe	4e	15	Fe	4d	4.33	.
13	Fe	4e	16	Fe	4d	2.54	.
13	Fe	4e	17	Fe	4d	4.33	.
13	Fe	4e	18	Fe	4d	2.54	.
14	Fe	4e	15	Fe	4d	2.54	.
14	Fe	4e	16	Fe	4d	4.33	.
14	Fe	4e	17	Fe	4d	2.54	.
14	Fe	4e	18	Fe	4d	4.33	.
15	Fe	4d	16	Fe	4d	3.59	.
15	Fe	4d	17	Fe	4d	3.59	.
15	Fe	4d	18	Fe	4d	5.08	.
16	Fe	4d	17	Fe	4d	5.08	.
16	Fe	4d	18	Fe	4d	3.59	.
17	Fe	4d	18	Fe	4d	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:

Fe4Co4N

ID:

MMD-402

Explore database:

Compounds with the same formula: Fe4Co4N (10 entries found)

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

Space group:

Crystal system

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe4Co4N

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

4

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)

8.471

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

2.4 meV/atom

Formation energy above hull

77.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe4Co4N

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

26.40 μB/cell

Averaged magnetic moment

1.47 μB/atom

Magnetic polarization, Js = μ0Ms

1.66 T (= 1321.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.19 MJ/m3 (= 0.22 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.29

Fe₄Co₄N

Compounds with the same formula: Fe₄Co₄N (10 entries found)

Fe₄Co₄N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Co₄N

26.40 μ_B/cell

1.47 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.66 T (= 1321.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.19 MJ/m³ (= 0.22 meV/cell)