NovoMag Database

Material:

Fe₂Co₂N

ID:

MMD-27

Explore database:

Compounds with the same formula: Fe₂Co₂N (5 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	44
Hermann-Mauguin	Imm2
Hall	I 2 -2
Point group	mm2

Structure data:

Normalized formula	Fe₂Co₂N
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	10
Structure search	AGA search

Lattice parameters:

a (Å)	3.7511
b (Å)	3.7556
c (Å)	14.8385
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	209.042
Density (g/cm³)	7.739

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-18.5 meV/atom
Formation energy above hull	62.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₂Co₂N	5 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	31.70 μ_B/cell
Averaged magnetic moment	1.58 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.77 T (= 1408.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.92 MJ/m³ (= 1.20 meV/cell)
Magnetic anisotropy constant, K^b-c	0.85 MJ/m³ (= 1.11 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.07 MJ/m³ (= -0.09 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.61

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	0.09	.	.
2	N	2a	0.500000	0.500000	0.500000	0.09	.	.
3	N	2a	0.000000	0.000000	0.747660	0.06	.	.
4	N	2a	0.500000	0.500000	0.247660	0.06	.	.
5	Co	2a	0.000000	0.000000	0.126640	1.59	.	.
6	Co	2a	0.500000	0.500000	0.626640	1.59	.	.
7	Co	2b	0.000000	0.500000	0.499010	1.26	.	.
8	Co	2b	0.500000	0.000000	0.999010	1.26	.	.
9	Co	2a	0.000000	0.000000	0.873520	1.32	.	.
10	Co	2a	0.500000	0.500000	0.373520	1.32	.	.
11	Co	2b	0.000000	0.500000	0.749920	1.23	.	.
12	Co	2b	0.500000	0.000000	0.249920	1.23	.	.
13	Fe	2b	0.000000	0.500000	0.998880	2.00	.	.
14	Fe	2b	0.500000	0.000000	0.498880	2.00	.	.
15	Fe	2a	0.000000	0.000000	0.374310	2.76	.	.
16	Fe	2a	0.500000	0.500000	0.874310	2.76	.	.
17	Fe	2a	0.000000	0.000000	0.618230	2.52	.	.
18	Fe	2a	0.500000	0.500000	0.118230	2.52	.	.
19	Fe	2b	0.000000	0.500000	0.248350	2.09	.	.
20	Fe	2b	0.500000	0.000000	0.748350	2.09	.	.

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	7.88	.
1	N	2a	3	N	2a	3.74	.
1	N	2a	4	N	2a	4.53	.
1	N	2a	5	Co	2a	1.88	.
1	N	2a	6	Co	2a	6.14	.
1	N	2a	7	Co	2b	7.64	.
1	N	2a	8	Co	2b	1.88	.
1	N	2a	9	Co	2a	1.88	.
1	N	2a	10	Co	2a	6.15	.
1	N	2a	11	Co	2b	4.16	.
1	N	2a	12	Co	2b	4.16	.
1	N	2a	13	Fe	2b	1.88	.
1	N	2a	14	Fe	2b	7.64	.
1	N	2a	15	Fe	2a	5.55	.
1	N	2a	16	Fe	2a	3.24	.
1	N	2a	17	Fe	2a	5.66	.
1	N	2a	18	Fe	2a	3.18	.
1	N	2a	19	Fe	2b	4.14	.
1	N	2a	20	Fe	2b	4.18	.
2	N	2a	3	N	2a	4.53	.
2	N	2a	4	N	2a	3.74	.
2	N	2a	5	Co	2a	6.14	.
2	N	2a	6	Co	2a	1.88	.
2	N	2a	7	Co	2b	1.88	.
2	N	2a	8	Co	2b	7.64	.
2	N	2a	9	Co	2a	6.15	.
2	N	2a	10	Co	2a	1.88	.
2	N	2a	11	Co	2b	4.16	.
2	N	2a	12	Co	2b	4.16	.
2	N	2a	13	Fe	2b	7.64	.
2	N	2a	14	Fe	2b	1.88	.
2	N	2a	15	Fe	2a	3.24	.
2	N	2a	16	Fe	2a	5.55	.
2	N	2a	17	Fe	2a	3.18	.
2	N	2a	18	Fe	2a	5.66	.
2	N	2a	19	Fe	2b	4.18	.
2	N	2a	20	Fe	2b	4.14	.
3	N	2a	4	N	2a	7.88	.
3	N	2a	5	Co	2a	5.62	.
3	N	2a	6	Co	2a	3.20	.
3	N	2a	7	Co	2b	4.14	.
3	N	2a	8	Co	2b	4.17	.
3	N	2a	9	Co	2a	1.87	.
3	N	2a	10	Co	2a	6.15	.
3	N	2a	11	Co	2b	1.88	.
3	N	2a	12	Co	2b	7.62	.
3	N	2a	13	Fe	2b	4.17	.
3	N	2a	14	Fe	2b	4.14	.
3	N	2a	15	Fe	2a	5.54	.
3	N	2a	16	Fe	2a	3.25	.
3	N	2a	17	Fe	2a	1.92	.
3	N	2a	18	Fe	2a	6.11	.
3	N	2a	19	Fe	2b	7.64	.
3	N	2a	20	Fe	2b	1.88	.
4	N	2a	5	Co	2a	3.20	.
4	N	2a	6	Co	2a	5.62	.
4	N	2a	7	Co	2b	4.17	.
4	N	2a	8	Co	2b	4.14	.
4	N	2a	9	Co	2a	6.15	.
4	N	2a	10	Co	2a	1.87	.
4	N	2a	11	Co	2b	7.62	.
4	N	2a	12	Co	2b	1.88	.
4	N	2a	13	Fe	2b	4.14	.
4	N	2a	14	Fe	2b	4.17	.
4	N	2a	15	Fe	2a	3.25	.
4	N	2a	16	Fe	2a	5.54	.
4	N	2a	17	Fe	2a	6.11	.
4	N	2a	18	Fe	2a	1.92	.
4	N	2a	19	Fe	2b	1.88	.
4	N	2a	20	Fe	2b	7.64	.
5	Co	2a	6	Co	2a	7.88	.
5	Co	2a	7	Co	2b	5.84	.
5	Co	2a	8	Co	2b	2.67	.
5	Co	2a	9	Co	2a	3.76	.
5	Co	2a	10	Co	2a	4.52	.
5	Co	2a	11	Co	2b	5.90	.
5	Co	2a	12	Co	2b	2.62	.
5	Co	2a	13	Fe	2b	2.67	.
5	Co	2a	14	Fe	2b	5.83	.
5	Co	2a	15	Fe	2a	3.68	.
5	Co	2a	16	Fe	2a	4.59	.
5	Co	2a	17	Fe	2a	7.29	.
5	Co	2a	18	Fe	2a	2.66	.
5	Co	2a	19	Fe	2b	2.61	.
5	Co	2a	20	Fe	2b	5.92	.
6	Co	2a	7	Co	2b	2.67	.
6	Co	2a	8	Co	2b	5.84	.
6	Co	2a	9	Co	2a	4.52	.
6	Co	2a	10	Co	2a	3.76	.
6	Co	2a	11	Co	2b	2.62	.
6	Co	2a	12	Co	2b	5.90	.
6	Co	2a	13	Fe	2b	5.83	.
6	Co	2a	14	Fe	2b	2.67	.
6	Co	2a	15	Fe	2a	4.59	.
6	Co	2a	16	Fe	2a	3.68	.
6	Co	2a	17	Fe	2a	2.66	.
6	Co	2a	18	Fe	2a	7.29	.
6	Co	2a	19	Fe	2b	5.92	.
6	Co	2a	20	Fe	2b	2.61	.
7	Co	2b	8	Co	2b	7.88	.
7	Co	2b	9	Co	2a	5.87	.
7	Co	2b	10	Co	2a	2.64	.
7	Co	2b	11	Co	2b	3.72	.
7	Co	2b	12	Co	2b	4.55	.
7	Co	2b	13	Fe	2b	7.42	.
7	Co	2b	14	Fe	2b	2.65	.
7	Co	2b	15	Fe	2a	2.64	.
7	Co	2b	16	Fe	2a	5.88	.
7	Co	2b	17	Fe	2a	2.58	.
7	Co	2b	18	Fe	2a	5.95	.
7	Co	2b	19	Fe	2b	3.72	.
7	Co	2b	20	Fe	2b	4.55	.
8	Co	2b	9	Co	2a	2.64	.
8	Co	2b	10	Co	2a	5.87	.
8	Co	2b	11	Co	2b	4.55	.
8	Co	2b	12	Co	2b	3.72	.
8	Co	2b	13	Fe	2b	2.65	.
8	Co	2b	14	Fe	2b	7.42	.
8	Co	2b	15	Fe	2a	5.88	.
8	Co	2b	16	Fe	2a	2.64	.
8	Co	2b	17	Fe	2a	5.95	.
8	Co	2b	18	Fe	2a	2.58	.
8	Co	2b	19	Fe	2b	4.55	.
8	Co	2b	20	Fe	2b	3.72	.
9	Co	2a	10	Co	2a	7.88	.
9	Co	2a	11	Co	2b	2.62	.
9	Co	2a	12	Co	2b	5.89	.
9	Co	2a	13	Fe	2b	2.64	.
9	Co	2a	14	Fe	2b	5.87	.
9	Co	2a	15	Fe	2a	7.41	.
9	Co	2a	16	Fe	2a	2.65	.
9	Co	2a	17	Fe	2a	3.79	.
9	Co	2a	18	Fe	2a	4.50	.
9	Co	2a	19	Fe	2b	5.87	.
9	Co	2a	20	Fe	2b	2.64	.
10	Co	2a	11	Co	2b	5.89	.
10	Co	2a	12	Co	2b	2.62	.
10	Co	2a	13	Fe	2b	5.87	.
10	Co	2a	14	Fe	2b	2.64	.
10	Co	2a	15	Fe	2a	2.65	.
10	Co	2a	16	Fe	2a	7.41	.
10	Co	2a	17	Fe	2a	4.50	.
10	Co	2a	18	Fe	2a	3.79	.
10	Co	2a	19	Fe	2b	2.64	.
10	Co	2a	20	Fe	2b	5.87	.
11	Co	2b	12	Co	2b	7.88	.
11	Co	2b	13	Fe	2b	3.69	.
11	Co	2b	14	Fe	2b	4.57	.
11	Co	2b	15	Fe	2a	5.88	.
11	Co	2b	16	Fe	2a	2.63	.
11	Co	2b	17	Fe	2a	2.71	.
11	Co	2b	18	Fe	2a	5.78	.
11	Co	2b	19	Fe	2b	7.40	.
11	Co	2b	20	Fe	2b	2.65	.
12	Co	2b	13	Fe	2b	4.57	.
12	Co	2b	14	Fe	2b	3.69	.
12	Co	2b	15	Fe	2a	2.63	.
12	Co	2b	16	Fe	2a	5.88	.
12	Co	2b	17	Fe	2a	5.78	.
12	Co	2b	18	Fe	2a	2.71	.
12	Co	2b	19	Fe	2b	2.65	.
12	Co	2b	20	Fe	2b	7.40	.
13	Fe	2b	14	Fe	2b	7.88	.
13	Fe	2b	15	Fe	2a	5.88	.
13	Fe	2b	16	Fe	2a	2.63	.
13	Fe	2b	17	Fe	2a	5.95	.
13	Fe	2b	18	Fe	2a	2.58	.
13	Fe	2b	19	Fe	2b	3.70	.
13	Fe	2b	20	Fe	2b	4.57	.
14	Fe	2b	15	Fe	2a	2.63	.
14	Fe	2b	16	Fe	2a	5.88	.
14	Fe	2b	17	Fe	2a	2.58	.
14	Fe	2b	18	Fe	2a	5.95	.
14	Fe	2b	19	Fe	2b	4.57	.
14	Fe	2b	20	Fe	2b	3.70	.
15	Fe	2a	16	Fe	2a	7.88	.
15	Fe	2a	17	Fe	2a	3.62	.
15	Fe	2a	18	Fe	2a	4.63	.
15	Fe	2a	19	Fe	2b	2.65	.
15	Fe	2a	20	Fe	2b	5.86	.
16	Fe	2a	17	Fe	2a	4.63	.
16	Fe	2a	18	Fe	2a	3.62	.
16	Fe	2a	19	Fe	2b	5.86	.
16	Fe	2a	20	Fe	2b	2.65	.
17	Fe	2a	18	Fe	2a	7.88	.
17	Fe	2a	19	Fe	2b	5.80	.
17	Fe	2a	20	Fe	2b	2.69	.
18	Fe	2a	19	Fe	2b	2.69	.
18	Fe	2a	20	Fe	2b	5.80	.
19	Fe	2b	20	Fe	2b	7.88	.

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, 4) 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:

Fe2Co2N

ID:

MMD-27

Explore database:

Compounds with the same formula: Fe2Co2N (5 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe2Co2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

3.7511

b (Å)

3.7556

c (Å)

14.8385

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

209.042

Density (g/cm3)

7.739

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-18.5 meV/atom

Formation energy above hull

62.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe2Co2N

5 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

31.70 μB/cell

Averaged magnetic moment

1.58 μB/atom

Magnetic polarization, Js = μ0Ms

1.77 T (= 1408.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.92 MJ/m3 (= 1.20 meV/cell)

Magnetic anisotropy constant, Kb-c

0.85 MJ/m3 (= 1.11 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.07 MJ/m3 (= -0.09 meV/cell)

Fe₂Co₂N

Compounds with the same formula: Fe₂Co₂N (5 entries found)

Fe₂Co₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₂Co₂N

31.70 μ_B/cell

1.58 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.77 T (= 1408.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.92 MJ/m³ (= 1.20 meV/cell)

Magnetic anisotropy constant, K^b-c

0.85 MJ/m³ (= 1.11 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.07 MJ/m³ (= -0.09 meV/cell)