NovoMag Database

Material:

Fe₄Co₂N

ID:

MMD-458

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	orthorhombic
Space group number	47
Hermann-Mauguin	Pmmm
Hall	-P 2 2
Point group	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	9
Structure search	AGA search

Lattice parameters:

a (Å)	3.7260
b (Å)	10.6770
c (Å)	3.7770
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	150.259
Density (g/cm³)	7.852

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-16.4 meV/atom
Formation energy above hull	68.8 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	24.31 μ_B/cell
Averaged magnetic moment	1.74 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.89 T (= 1504.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.52 MJ/m³ (= -0.49 meV/cell)
Magnetic anisotropy constant, K^b-c	-1.19 MJ/m³ (= -1.11 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.67 MJ/m³ (= -0.63 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.43

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	2q	0.000000	0.177300	0.000000	0.01	.	.
2	N	2q	0.000000	0.822700	0.000000	0.01	.	.
3	Co	2s	0.500000	0.823910	0.000000	0.98	.	.
4	Co	2s	0.500000	0.176090	0.000000	0.98	.	.
5	Co	1g	0.000000	0.500000	0.500000	1.61	.	.
6	Co	1d	0.500000	0.500000	0.000000	1.58	.	.
7	Fe	2q	0.000000	0.353380	0.000000	2.10	.	.
8	Fe	2q	0.000000	0.646620	0.000000	2.10	.	.
9	Fe	2r	0.000000	0.176890	0.500000	1.86	.	.
10	Fe	2r	0.000000	0.823110	0.500000	1.86	.	.
11	Fe	1f	0.500000	0.000000	0.500000	2.73	.	.
12	Fe	2t	0.500000	0.650740	0.500000	2.59	.	.
13	Fe	2t	0.500000	0.349260	0.500000	2.59	.	.
14	Fe	1a	0.000000	0.000000	0.000000	1.97	.	.

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	2q	2	N	2q	3.79	.
1	N	2q	3	Co	2s	4.21	.
1	N	2q	4	Co	2s	1.86	.
1	N	2q	5	Co	1g	3.93	.
1	N	2q	6	Co	1d	3.92	.
1	N	2q	7	Fe	2q	1.88	.
1	N	2q	8	Fe	2q	5.01	.
1	N	2q	9	Fe	2r	1.89	.
1	N	2q	10	Fe	2r	4.23	.
1	N	2q	11	Fe	1f	3.26	.
1	N	2q	12	Fe	2t	5.71	.
1	N	2q	13	Fe	2t	3.23	.
1	N	2q	14	Fe	1a	1.89	.
2	N	2q	3	Co	2s	1.86	.
2	N	2q	4	Co	2s	4.21	.
2	N	2q	5	Co	1g	3.93	.
2	N	2q	6	Co	1d	3.92	.
2	N	2q	7	Fe	2q	5.01	.
2	N	2q	8	Fe	2q	1.88	.
2	N	2q	9	Fe	2r	4.23	.
2	N	2q	10	Fe	2r	1.89	.
2	N	2q	11	Fe	1f	3.26	.
2	N	2q	12	Fe	2t	3.23	.
2	N	2q	13	Fe	2t	5.71	.
2	N	2q	14	Fe	1a	1.89	.
3	Co	2s	4	Co	2s	3.76	.
3	Co	2s	5	Co	1g	4.36	.
3	Co	2s	6	Co	1d	3.46	.
3	Co	2s	7	Fe	2q	5.36	.
3	Co	2s	8	Fe	2q	2.66	.
3	Co	2s	9	Fe	2r	4.61	.
3	Co	2s	10	Fe	2r	2.65	.
3	Co	2s	11	Fe	1f	2.66	.
3	Co	2s	12	Fe	2t	2.64	.
3	Co	2s	13	Fe	2t	5.41	.
3	Co	2s	14	Fe	1a	2.65	.
4	Co	2s	5	Co	1g	4.36	.
4	Co	2s	6	Co	1d	3.46	.
4	Co	2s	7	Fe	2q	2.66	.
4	Co	2s	8	Fe	2q	5.36	.
4	Co	2s	9	Fe	2r	2.65	.
4	Co	2s	10	Fe	2r	4.61	.
4	Co	2s	11	Fe	1f	2.66	.
4	Co	2s	12	Fe	2t	5.41	.
4	Co	2s	13	Fe	2t	2.64	.
4	Co	2s	14	Fe	1a	2.65	.
5	Co	1g	6	Co	1d	2.65	.
5	Co	1g	7	Fe	2q	2.45	.
5	Co	1g	8	Fe	2q	2.45	.
5	Co	1g	9	Fe	2r	3.45	.
5	Co	1g	10	Fe	2r	3.45	.
5	Co	1g	11	Fe	1f	5.65	.
5	Co	1g	12	Fe	2t	2.46	.
5	Co	1g	13	Fe	2t	2.46	.
5	Co	1g	14	Fe	1a	5.66	.
6	Co	1d	7	Fe	2q	2.43	.
6	Co	1d	8	Fe	2q	2.43	.
6	Co	1d	9	Fe	2r	4.35	.
6	Co	1d	10	Fe	2r	4.35	.
6	Co	1d	11	Fe	1f	5.66	.
6	Co	1d	12	Fe	2t	2.48	.
6	Co	1d	13	Fe	2t	2.48	.
6	Co	1d	14	Fe	1a	5.65	.
7	Fe	2q	8	Fe	2q	3.13	.
7	Fe	2q	9	Fe	2r	2.67	.
7	Fe	2q	10	Fe	2r	5.36	.
7	Fe	2q	11	Fe	1f	4.61	.
7	Fe	2q	12	Fe	2t	4.14	.
7	Fe	2q	13	Fe	2t	2.65	.
7	Fe	2q	14	Fe	1a	3.77	.
8	Fe	2q	9	Fe	2r	5.36	.
8	Fe	2q	10	Fe	2r	2.67	.
8	Fe	2q	11	Fe	1f	4.61	.
8	Fe	2q	12	Fe	2t	2.65	.
8	Fe	2q	13	Fe	2t	4.14	.
8	Fe	2q	14	Fe	1a	3.77	.
9	Fe	2r	10	Fe	2r	3.78	.
9	Fe	2r	11	Fe	1f	2.65	.
9	Fe	2r	12	Fe	2t	5.39	.
9	Fe	2r	13	Fe	2t	2.62	.
9	Fe	2r	14	Fe	1a	2.67	.
10	Fe	2r	11	Fe	1f	2.65	.
10	Fe	2r	12	Fe	2t	2.62	.
10	Fe	2r	13	Fe	2t	5.39	.
10	Fe	2r	14	Fe	1a	2.67	.
11	Fe	1f	12	Fe	2t	3.73	.
11	Fe	1f	13	Fe	2t	3.73	.
11	Fe	1f	14	Fe	1a	2.65	.
12	Fe	2t	13	Fe	2t	3.22	.
12	Fe	2t	14	Fe	1a	4.58	.
13	Fe	2t	14	Fe	1a	4.58	.

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, 6, 16) 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-458

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

orthorhombic

Space group number

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

3.7260

b (Å)

10.6770

c (Å)

3.7770

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.259

Density (g/cm3)

7.852

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-16.4 meV/atom

Formation energy above hull

68.8 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

24.31 μB/cell

Averaged magnetic moment

1.74 μB/atom

Magnetic polarization, Js = μ0Ms

1.89 T (= 1504.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.52 MJ/m3 (= -0.49 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.19 MJ/m3 (= -1.11 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.67 MJ/m3 (= -0.63 meV/cell)

Fe₄Co₂N

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

Fe₄Co₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Co₂N

24.31 μ_B/cell

1.74 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.89 T (= 1504.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.52 MJ/m³ (= -0.49 meV/cell)

Magnetic anisotropy constant, K^b-c

-1.19 MJ/m³ (= -1.11 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.67 MJ/m³ (= -0.63 meV/cell)