NovoMag Database

Material:

Fe₃Co₃N

ID:

MMD-455

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	25
Hermann-Mauguin	Pmm2
Hall	P 2 -2
Point group	mm2

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	14
Structure search	AGA search

Lattice parameters:

a (Å)	3.7070
b (Å)	3.7430
c (Å)	10.7270
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	148.840
Density (g/cm³)	7.996

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-17.5 meV/atom
Formation energy above hull	59.5 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	22.47 μ_B/cell
Averaged magnetic moment	1.60 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.76 T (= 1400.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.88 MJ/m³ (= 0.81 meV/cell)
Magnetic anisotropy constant, K^b-c	1.08 MJ/m³ (= 1.00 meV/cell)
Magnetic anisotropy constant, K^b-a	0.20 MJ/m³ (= 0.19 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.60

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	1a	0.000000	0.000000	0.000000	0.04	.	.
2	N	1a	0.000000	0.000000	0.351320	0.01	.	.
3	Co	1a	0.000000	0.000000	0.525670	1.25	.	.
4	Co	1c	0.500000	0.000000	0.002610	1.07	.	.
5	Co	1a	0.000000	0.000000	0.827690	1.26	.	.
6	Co	1b	0.000000	0.500000	0.675320	1.61	.	.
7	Co	1c	0.500000	0.000000	0.675680	1.61	.	.
8	Co	1a	0.000000	0.000000	0.174470	1.17	.	.
9	Fe	1b	0.000000	0.500000	0.347710	1.79	.	.
10	Fe	1d	0.500000	0.500000	0.176390	2.72	.	.
11	Fe	1d	0.500000	0.500000	0.827090	2.60	.	.
12	Fe	1d	0.500000	0.500000	0.524790	2.58	.	.
13	Fe	1b	0.000000	0.500000	0.003370	1.84	.	.
14	Fe	1c	0.500000	0.000000	0.348780	1.73	.	.

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	1a	2	N	1a	3.77	.
1	N	1a	3	Co	1a	5.09	.
1	N	1a	4	Co	1c	1.85	.
1	N	1a	5	Co	1a	1.85	.
1	N	1a	6	Co	1b	3.95	.
1	N	1a	7	Co	1c	3.94	.
1	N	1a	8	Co	1a	1.87	.
1	N	1a	9	Fe	1b	4.17	.
1	N	1a	10	Fe	1d	3.24	.
1	N	1a	11	Fe	1d	3.22	.
1	N	1a	12	Fe	1d	5.74	.
1	N	1a	13	Fe	1b	1.87	.
1	N	1a	14	Fe	1c	4.18	.
2	N	1a	3	Co	1a	1.87	.
2	N	1a	4	Co	1c	4.17	.
2	N	1a	5	Co	1a	5.11	.
2	N	1a	6	Co	1b	3.95	.
2	N	1a	7	Co	1c	3.94	.
2	N	1a	8	Co	1a	1.90	.
2	N	1a	9	Fe	1b	1.87	.
2	N	1a	10	Fe	1d	3.23	.
2	N	1a	11	Fe	1d	5.74	.
2	N	1a	12	Fe	1d	3.22	.
2	N	1a	13	Fe	1b	4.18	.
2	N	1a	14	Fe	1c	1.85	.
3	Co	1a	4	Co	1c	5.44	.
3	Co	1a	5	Co	1a	3.24	.
3	Co	1a	6	Co	1b	2.47	.
3	Co	1a	7	Co	1c	2.45	.
3	Co	1a	8	Co	1a	3.77	.
3	Co	1a	9	Fe	1b	2.67	.
3	Co	1a	10	Fe	1d	4.58	.
3	Co	1a	11	Fe	1d	4.17	.
3	Co	1a	12	Fe	1d	2.63	.
3	Co	1a	13	Fe	1b	5.46	.
3	Co	1a	14	Fe	1c	2.65	.
4	Co	1c	5	Co	1a	2.64	.
4	Co	1c	6	Co	1b	4.39	.
4	Co	1c	7	Co	1c	3.51	.
4	Co	1c	8	Co	1a	2.61	.
4	Co	1c	9	Fe	1b	4.54	.
4	Co	1c	10	Fe	1d	2.64	.
4	Co	1c	11	Fe	1d	2.65	.
4	Co	1c	12	Fe	1d	5.46	.
4	Co	1c	13	Fe	1b	2.63	.
4	Co	1c	14	Fe	1c	3.71	.
5	Co	1a	6	Co	1b	2.48	.
5	Co	1a	7	Co	1c	2.47	.
5	Co	1a	8	Co	1a	3.72	.
5	Co	1a	9	Fe	1b	5.48	.
5	Co	1a	10	Fe	1d	4.57	.
5	Co	1a	11	Fe	1d	2.63	.
5	Co	1a	12	Fe	1d	4.18	.
5	Co	1a	13	Fe	1b	2.66	.
5	Co	1a	14	Fe	1c	5.46	.
6	Co	1b	7	Co	1c	2.63	.
6	Co	1b	8	Co	1a	5.67	.
6	Co	1b	9	Fe	1b	3.51	.
6	Co	1b	10	Fe	1d	5.66	.
6	Co	1b	11	Fe	1d	2.47	.
6	Co	1b	12	Fe	1d	2.46	.
6	Co	1b	13	Fe	1b	3.52	.
6	Co	1b	14	Fe	1c	4.38	.
7	Co	1c	8	Co	1a	5.66	.
7	Co	1c	9	Fe	1b	4.39	.
7	Co	1c	10	Fe	1d	5.67	.
7	Co	1c	11	Fe	1d	2.48	.
7	Co	1c	12	Fe	1d	2.47	.
7	Co	1c	13	Fe	1b	4.39	.
7	Co	1c	14	Fe	1c	3.51	.
8	Co	1a	9	Fe	1b	2.64	.
8	Co	1a	10	Fe	1d	2.63	.
8	Co	1a	11	Fe	1d	4.56	.
8	Co	1a	12	Fe	1d	4.59	.
8	Co	1a	13	Fe	1b	2.62	.
8	Co	1a	14	Fe	1c	2.63	.
9	Fe	1b	10	Fe	1d	2.61	.
9	Fe	1b	11	Fe	1d	5.47	.
9	Fe	1b	12	Fe	1d	2.65	.
9	Fe	1b	13	Fe	1b	3.69	.
9	Fe	1b	14	Fe	1c	2.63	.
10	Fe	1d	11	Fe	1d	3.75	.
10	Fe	1d	12	Fe	1d	3.74	.
10	Fe	1d	13	Fe	1b	2.62	.
10	Fe	1d	14	Fe	1c	2.63	.
11	Fe	1d	12	Fe	1d	3.24	.
11	Fe	1d	13	Fe	1b	2.65	.
11	Fe	1d	14	Fe	1c	5.46	.
12	Fe	1d	13	Fe	1b	5.46	.
12	Fe	1d	14	Fe	1c	2.66	.
13	Fe	1b	14	Fe	1c	4.55	.

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:

Fe3Co3N

ID:

MMD-455

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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

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

14

Structure search

AGA search

Lattice parameters:

a (Å)

3.7070

b (Å)

3.7430

c (Å)

10.7270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

148.840

Density (g/cm3)

7.996

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-17.5 meV/atom

Formation energy above hull

59.5 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

22.47 μB/cell

Averaged magnetic moment

1.60 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.88 MJ/m3 (= 0.81 meV/cell)

Magnetic anisotropy constant, Kb-c

1.08 MJ/m3 (= 1.00 meV/cell)

Magnetic anisotropy constant, Kb-a

0.20 MJ/m3 (= 0.19 meV/cell)

Fe₃Co₃N

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

Fe₃Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₃N

22.47 μ_B/cell

1.60 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.76 T (= 1400.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.88 MJ/m³ (= 0.81 meV/cell)

Magnetic anisotropy constant, K^b-c

1.08 MJ/m³ (= 1.00 meV/cell)

Magnetic anisotropy constant, K^b-a

0.20 MJ/m³ (= 0.19 meV/cell)