NovoMag Database

Material:

Fe₄Co₂N

ID:

MMD-461

Explore database:

Compounds with the same formula: Fe₄Co₂N (10 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	Fe₄Co₂N
The number of formula units per unit cell	2
The total number of atoms per unit cell	14
The number of inequivalent sites per unit cell	7
Structure search	AGA search

Lattice parameters:

a (Å)	3.7205
b (Å)	3.7205
c (Å)	10.8600
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	150.325
Density (g/cm³)	7.848

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-12.1 meV/atom
Formation energy above hull	73.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₄Co₂N	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	24.76 μ_B/cell
Averaged magnetic moment	1.77 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.92 T (= 1527.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.42 MJ/m³ (= 0.39 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	2g	0.000000	0.000000	0.824160	-0.00	.	.
2	N	2g	0.000000	0.000000	0.175840	-0.00	.	.
3	Co	2e	0.000000	0.500000	0.500000	1.71	.	.
4	Co	2e	0.500000	0.000000	0.500000	1.71	.	.
5	Co	2h	0.500000	0.500000	0.347300	1.84	.	.
6	Co	2h	0.500000	0.500000	0.652700	1.84	.	.
7	Fe	2g	0.000000	0.000000	0.645210	2.24	.	.
8	Fe	2g	0.000000	0.000000	0.354790	2.24	.	.
9	Fe	4i	0.000000	0.500000	0.177320	1.87	.	.
10	Fe	4i	0.000000	0.500000	0.822680	1.87	.	.
11	Fe	4i	0.500000	0.000000	0.177320	1.87	.	.
12	Fe	4i	0.500000	0.000000	0.822680	1.87	.	.
13	Fe	1c	0.500000	0.500000	0.000000	2.68	.	.
14	Fe	1a	0.000000	0.000000	0.000000	2.02	.	.

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	2g	2	N	2g	3.82	.
1	N	2g	3	Co	2e	3.98	.
1	N	2g	4	Co	2e	3.98	.
1	N	2g	5	Co	2h	5.81	.
1	N	2g	6	Co	2h	3.22	.
1	N	2g	7	Fe	2g	1.94	.
1	N	2g	8	Fe	2g	5.10	.
1	N	2g	9	Fe	4i	4.26	.
1	N	2g	10	Fe	4i	1.86	.
1	N	2g	11	Fe	4i	4.26	.
1	N	2g	12	Fe	4i	1.86	.
1	N	2g	13	Fe	1c	3.25	.
1	N	2g	14	Fe	1a	1.91	.
2	N	2g	3	Co	2e	3.98	.
2	N	2g	4	Co	2e	3.98	.
2	N	2g	5	Co	2h	3.22	.
2	N	2g	6	Co	2h	5.81	.
2	N	2g	7	Fe	2g	5.10	.
2	N	2g	8	Fe	2g	1.94	.
2	N	2g	9	Fe	4i	1.86	.
2	N	2g	10	Fe	4i	4.26	.
2	N	2g	11	Fe	4i	1.86	.
2	N	2g	12	Fe	4i	4.26	.
2	N	2g	13	Fe	1c	3.25	.
2	N	2g	14	Fe	1a	1.91	.
3	Co	2e	4	Co	2e	2.63	.
3	Co	2e	5	Co	2h	2.49	.
3	Co	2e	6	Co	2h	2.49	.
3	Co	2e	7	Fe	2g	2.44	.
3	Co	2e	8	Fe	2g	2.44	.
3	Co	2e	9	Fe	4i	3.50	.
3	Co	2e	10	Fe	4i	3.50	.
3	Co	2e	11	Fe	4i	4.38	.
3	Co	2e	12	Fe	4i	4.38	.
3	Co	2e	13	Fe	1c	5.74	.
3	Co	2e	14	Fe	1a	5.74	.
4	Co	2e	5	Co	2h	2.49	.
4	Co	2e	6	Co	2h	2.49	.
4	Co	2e	7	Fe	2g	2.44	.
4	Co	2e	8	Fe	2g	2.44	.
4	Co	2e	9	Fe	4i	4.38	.
4	Co	2e	10	Fe	4i	4.38	.
4	Co	2e	11	Fe	4i	3.50	.
4	Co	2e	12	Fe	4i	3.50	.
4	Co	2e	13	Fe	1c	5.74	.
4	Co	2e	14	Fe	1a	5.74	.
5	Co	2h	6	Co	2h	3.32	.
5	Co	2h	7	Fe	2g	4.17	.
5	Co	2h	8	Fe	2g	2.63	.
5	Co	2h	9	Fe	4i	2.62	.
5	Co	2h	10	Fe	4i	5.49	.
5	Co	2h	11	Fe	4i	2.62	.
5	Co	2h	12	Fe	4i	5.49	.
5	Co	2h	13	Fe	1c	3.77	.
5	Co	2h	14	Fe	1a	4.60	.
6	Co	2h	7	Fe	2g	2.63	.
6	Co	2h	8	Fe	2g	4.17	.
6	Co	2h	9	Fe	4i	5.49	.
6	Co	2h	10	Fe	4i	2.62	.
6	Co	2h	11	Fe	4i	5.49	.
6	Co	2h	12	Fe	4i	2.62	.
6	Co	2h	13	Fe	1c	3.77	.
6	Co	2h	14	Fe	1a	4.60	.
7	Fe	2g	8	Fe	2g	3.15	.
7	Fe	2g	9	Fe	4i	5.41	.
7	Fe	2g	10	Fe	4i	2.68	.
7	Fe	2g	11	Fe	4i	5.41	.
7	Fe	2g	12	Fe	4i	2.68	.
7	Fe	2g	13	Fe	1c	4.67	.
7	Fe	2g	14	Fe	1a	3.85	.
8	Fe	2g	9	Fe	4i	2.68	.
8	Fe	2g	10	Fe	4i	5.41	.
8	Fe	2g	11	Fe	4i	2.68	.
8	Fe	2g	12	Fe	4i	5.41	.
8	Fe	2g	13	Fe	1c	4.67	.
8	Fe	2g	14	Fe	1a	3.85	.
9	Fe	4i	10	Fe	4i	3.85	.
9	Fe	4i	11	Fe	4i	2.63	.
9	Fe	4i	12	Fe	4i	4.66	.
9	Fe	4i	13	Fe	1c	2.68	.
9	Fe	4i	14	Fe	1a	2.68	.
10	Fe	4i	11	Fe	4i	4.66	.
10	Fe	4i	12	Fe	4i	2.63	.
10	Fe	4i	13	Fe	1c	2.68	.
10	Fe	4i	14	Fe	1a	2.68	.
11	Fe	4i	12	Fe	4i	3.85	.
11	Fe	4i	13	Fe	1c	2.68	.
11	Fe	4i	14	Fe	1a	2.68	.
12	Fe	4i	13	Fe	1c	2.68	.
12	Fe	4i	14	Fe	1a	2.68	.
13	Fe	1c	14	Fe	1a	2.63	.

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) = (16, 16, 6) 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:

Fe4Co2N

ID:

MMD-461

Explore database:

Compounds with the same formula: Fe4Co2N (10 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

Fe4Co2N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.7205

b (Å)

3.7205

c (Å)

10.8600

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.325

Density (g/cm3)

7.848

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-12.1 meV/atom

Formation energy above hull

73.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe4Co2N

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

24.76 μB/cell

Averaged magnetic moment

1.77 μB/atom

Magnetic polarization, Js = μ0Ms

1.92 T (= 1527.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.42 MJ/m3 (= 0.39 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.38

Fe₄Co₂N

Compounds with the same formula: Fe₄Co₂N (10 entries found)

Fe₄Co₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Co₂N

24.76 μ_B/cell

1.77 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.92 T (= 1527.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.42 MJ/m³ (= 0.39 meV/cell)