NovoMag Database

Material:

Fe₃Co₃N

ID:

MMD-453

Explore database:

Compounds with the same formula: Fe₃Co₃N (7 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	Fe₃Co₃N
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)	10.8330
b (Å)	3.7330
c (Å)	3.6850
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	149.020
Density (g/cm³)	7.986

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-19.4 meV/atom
Formation energy above hull	57.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₃Co₃N	7 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	22.29 μ_B/cell
Averaged magnetic moment	1.59 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.74 T (= 1384.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.70 MJ/m³ (= -0.65 meV/cell)
Magnetic anisotropy constant, K^b-c	0.01 MJ/m³ (= 0.01 meV/cell)
Magnetic anisotropy constant, K^b-a	0.71 MJ/m³ (= 0.66 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.54

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	0.175800	0.000000	0.000000	0.02	.	.
2	N	2q	0.824200	0.000000	0.000000	0.02	.	.
3	Co	2q	0.348310	0.000000	0.000000	1.29	.	.
4	Co	2q	0.651690	0.000000	0.000000	1.29	.	.
5	Co	2s	0.823130	0.000000	0.500000	0.93	.	.
6	Co	2s	0.176870	0.000000	0.500000	0.93	.	.
7	Co	1g	0.500000	0.500000	0.000000	1.60	.	.
8	Co	1d	0.500000	0.000000	0.500000	1.58	.	.
9	Fe	2r	0.176830	0.500000	0.000000	1.79	.	.
10	Fe	2r	0.823170	0.500000	0.000000	1.79	.	.
11	Fe	1f	0.000000	0.500000	0.500000	2.72	.	.
12	Fe	2t	0.650220	0.500000	0.500000	2.60	.	.
13	Fe	2t	0.349780	0.500000	0.500000	2.60	.	.
14	Fe	1a	0.000000	0.000000	0.000000	1.99	.	.

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	3.81	.
1	N	2q	3	Co	2q	1.87	.
1	N	2q	4	Co	2q	5.16	.
1	N	2q	5	Co	2s	4.24	.
1	N	2q	6	Co	2s	1.84	.
1	N	2q	7	Co	1g	3.98	.
1	N	2q	8	Co	1d	3.97	.
1	N	2q	9	Fe	2r	1.87	.
1	N	2q	10	Fe	2r	4.25	.
1	N	2q	11	Fe	1f	3.24	.
1	N	2q	12	Fe	2t	5.77	.
1	N	2q	13	Fe	2t	3.23	.
1	N	2q	14	Fe	1a	1.90	.
2	N	2q	3	Co	2q	5.16	.
2	N	2q	4	Co	2q	1.87	.
2	N	2q	5	Co	2s	1.84	.
2	N	2q	6	Co	2s	4.24	.
2	N	2q	7	Co	1g	3.98	.
2	N	2q	8	Co	1d	3.97	.
2	N	2q	9	Fe	2r	4.25	.
2	N	2q	10	Fe	2r	1.87	.
2	N	2q	11	Fe	1f	3.24	.
2	N	2q	12	Fe	2t	3.23	.
2	N	2q	13	Fe	2t	5.77	.
2	N	2q	14	Fe	1a	1.90	.
3	Co	2q	4	Co	2q	3.29	.
3	Co	2q	5	Co	2s	5.46	.
3	Co	2q	6	Co	2s	2.62	.
3	Co	2q	7	Co	1g	2.49	.
3	Co	2q	8	Co	1d	2.47	.
3	Co	2q	9	Fe	2r	2.63	.
3	Co	2q	10	Fe	2r	5.47	.
3	Co	2q	11	Fe	1f	4.60	.
3	Co	2q	12	Fe	2t	4.19	.
3	Co	2q	13	Fe	2t	2.62	.
3	Co	2q	14	Fe	1a	3.77	.
4	Co	2q	5	Co	2s	2.62	.
4	Co	2q	6	Co	2s	5.46	.
4	Co	2q	7	Co	1g	2.49	.
4	Co	2q	8	Co	1d	2.47	.
4	Co	2q	9	Fe	2r	5.47	.
4	Co	2q	10	Fe	2r	2.63	.
4	Co	2q	11	Fe	1f	4.60	.
4	Co	2q	12	Fe	2t	2.62	.
4	Co	2q	13	Fe	2t	4.19	.
4	Co	2q	14	Fe	1a	3.77	.
5	Co	2s	6	Co	2s	3.83	.
5	Co	2s	7	Co	1g	4.37	.
5	Co	2s	8	Co	1d	3.50	.
5	Co	2s	9	Fe	2r	4.64	.
5	Co	2s	10	Fe	2r	2.62	.
5	Co	2s	11	Fe	1f	2.67	.
5	Co	2s	12	Fe	2t	2.64	.
5	Co	2s	13	Fe	2t	5.46	.
5	Co	2s	14	Fe	1a	2.66	.
6	Co	2s	7	Co	1g	4.37	.
6	Co	2s	8	Co	1d	3.50	.
6	Co	2s	9	Fe	2r	2.62	.
6	Co	2s	10	Fe	2r	4.64	.
6	Co	2s	11	Fe	1f	2.67	.
6	Co	2s	12	Fe	2t	5.46	.
6	Co	2s	13	Fe	2t	2.64	.
6	Co	2s	14	Fe	1a	2.66	.
7	Co	1g	8	Co	1d	2.62	.
7	Co	1g	9	Fe	2r	3.50	.
7	Co	1g	10	Fe	2r	3.50	.
7	Co	1g	11	Fe	1f	5.72	.
7	Co	1g	12	Fe	2t	2.46	.
7	Co	1g	13	Fe	2t	2.46	.
7	Co	1g	14	Fe	1a	5.73	.
8	Co	1d	9	Fe	2r	4.37	.
8	Co	1d	10	Fe	2r	4.37	.
8	Co	1d	11	Fe	1f	5.73	.
8	Co	1d	12	Fe	2t	2.48	.
8	Co	1d	13	Fe	2t	2.48	.
8	Co	1d	14	Fe	1a	5.72	.
9	Fe	2r	10	Fe	2r	3.83	.
9	Fe	2r	11	Fe	1f	2.66	.
9	Fe	2r	12	Fe	2t	5.45	.
9	Fe	2r	13	Fe	2t	2.63	.
9	Fe	2r	14	Fe	1a	2.67	.
10	Fe	2r	11	Fe	1f	2.66	.
10	Fe	2r	12	Fe	2t	2.63	.
10	Fe	2r	13	Fe	2t	5.45	.
10	Fe	2r	14	Fe	1a	2.67	.
11	Fe	1f	12	Fe	2t	3.79	.
11	Fe	1f	13	Fe	2t	3.79	.
11	Fe	1f	14	Fe	1a	2.62	.
12	Fe	2t	13	Fe	2t	3.25	.
12	Fe	2t	14	Fe	1a	4.61	.
13	Fe	2t	14	Fe	1a	4.61	.

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) = (6, 16, 18) 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:

Fe3Co3N

ID:

MMD-453

Explore database:

Compounds with the same formula: Fe3Co3N (7 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

Fe3Co3N

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)

10.8330

b (Å)

3.7330

c (Å)

3.6850

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

149.020

Density (g/cm3)

7.986

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-19.4 meV/atom

Formation energy above hull

57.6 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Co3N

7 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

22.29 μB/cell

Averaged magnetic moment

1.59 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.70 MJ/m3 (= -0.65 meV/cell)

Magnetic anisotropy constant, Kb-c

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

0.71 MJ/m3 (= 0.66 meV/cell)

Fe₃Co₃N

Compounds with the same formula: Fe₃Co₃N (7 entries found)

Fe₃Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₃N

22.29 μ_B/cell

1.59 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.74 T (= 1384.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.70 MJ/m³ (= -0.65 meV/cell)

Magnetic anisotropy constant, K^b-c

0.01 MJ/m³ (= 0.01 meV/cell)

Magnetic anisotropy constant, K^b-a

0.71 MJ/m³ (= 0.66 meV/cell)