NovoMag Database

Material:

Fe₁₁Co₅N₂

ID:

MMD-478

Explore database:

Compounds with the same formula: Fe₁₁Co₅N₂ (2 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	Fe₁₁Co₅N₂
The number of formula units per unit cell	1
The total number of atoms per unit cell	18
The number of inequivalent sites per unit cell	12
Structure search	AGA search

Lattice parameters:

a (Å)	5.6230
b (Å)	5.6200
c (Å)	6.2410
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	197.223
Density (g/cm³)	7.889

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-18.2 meV/atom
Formation energy above hull	60.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₁₁Co₅N₂	2 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	34.60 μ_B/cell
Averaged magnetic moment	1.92 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.04 T (= 1623.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.28 MJ/m³ (= 1.57 meV/cell)
Magnetic anisotropy constant, K^b-c	1.26 MJ/m³ (= 1.55 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.02 MJ/m³ (= -0.03 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.62

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	0.296130	-0.05	.	.
2	N	1d	0.500000	0.500000	0.794890	-0.04	.	.
3	Co	1d	0.500000	0.500000	0.092160	1.26	.	.
4	Co	1d	0.500000	0.500000	0.499930	1.21	.	.
5	Co	1a	0.000000	0.000000	0.590330	1.23	.	.
6	Co	1c	0.000000	0.500000	0.048310	1.85	.	.
7	Co	1b	0.500000	0.000000	0.545780	1.85	.	.
8	Fe	4i	0.742610	0.743370	0.797730	2.26	.	.
9	Fe	4i	0.257390	0.256630	0.797730	2.26	.	.
10	Fe	4i	0.742610	0.256630	0.797730	2.26	.	.
11	Fe	4i	0.257390	0.743370	0.797730	2.26	.	.
12	Fe	4i	0.243040	0.243320	0.295220	2.31	.	.
13	Fe	4i	0.756960	0.756680	0.295220	2.31	.	.
14	Fe	4i	0.243040	0.756680	0.295220	2.31	.	.
15	Fe	4i	0.756960	0.243320	0.295220	2.31	.	.
16	Fe	1a	0.000000	0.000000	0.000000	1.73	.	.
17	Fe	1c	0.000000	0.500000	0.547160	2.54	.	.
18	Fe	1b	0.500000	0.000000	0.047630	2.53	.	.

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	1d	5.05	.
1	N	1a	3	Co	1d	4.17	.
1	N	1a	4	Co	1d	4.17	.
1	N	1a	5	Co	1a	1.84	.
1	N	1a	6	Co	1c	3.21	.
1	N	1a	7	Co	1b	3.21	.
1	N	1a	8	Fe	4i	3.72	.
1	N	1a	9	Fe	4i	3.72	.
1	N	1a	10	Fe	4i	3.72	.
1	N	1a	11	Fe	4i	3.72	.
1	N	1a	12	Fe	4i	1.93	.
1	N	1a	13	Fe	4i	1.93	.
1	N	1a	14	Fe	4i	1.93	.
1	N	1a	15	Fe	4i	1.93	.
1	N	1a	16	Fe	1a	1.85	.
1	N	1a	17	Fe	1c	3.22	.
1	N	1a	18	Fe	1b	3.21	.
2	N	1d	3	Co	1d	1.86	.
2	N	1d	4	Co	1d	1.84	.
2	N	1d	5	Co	1a	4.17	.
2	N	1d	6	Co	1c	3.23	.
2	N	1d	7	Co	1b	3.21	.
2	N	1d	8	Fe	4i	1.93	.
2	N	1d	9	Fe	4i	1.93	.
2	N	1d	10	Fe	4i	1.93	.
2	N	1d	11	Fe	4i	1.93	.
2	N	1d	12	Fe	4i	3.73	.
2	N	1d	13	Fe	4i	3.73	.
2	N	1d	14	Fe	4i	3.73	.
2	N	1d	15	Fe	4i	3.73	.
2	N	1d	16	Fe	1a	4.18	.
2	N	1d	17	Fe	1c	3.21	.
2	N	1d	18	Fe	1b	3.22	.
3	Co	1d	4	Co	1d	2.54	.
3	Co	1d	5	Co	1a	5.05	.
3	Co	1d	6	Co	1c	2.82	.
3	Co	1d	7	Co	1b	3.99	.
3	Co	1d	8	Fe	4i	2.67	.
3	Co	1d	9	Fe	4i	2.67	.
3	Co	1d	10	Fe	4i	2.67	.
3	Co	1d	11	Fe	4i	2.67	.
3	Co	1d	12	Fe	4i	2.40	.
3	Co	1d	13	Fe	4i	2.40	.
3	Co	1d	14	Fe	4i	2.40	.
3	Co	1d	15	Fe	4i	2.40	.
3	Co	1d	16	Fe	1a	4.02	.
3	Co	1d	17	Fe	1c	4.00	.
3	Co	1d	18	Fe	1b	2.82	.
4	Co	1d	5	Co	1a	4.01	.
4	Co	1d	6	Co	1c	3.98	.
4	Co	1d	7	Co	1b	2.82	.
4	Co	1d	8	Fe	4i	2.68	.
4	Co	1d	9	Fe	4i	2.68	.
4	Co	1d	10	Fe	4i	2.68	.
4	Co	1d	11	Fe	4i	2.68	.
4	Co	1d	12	Fe	4i	2.41	.
4	Co	1d	13	Fe	4i	2.41	.
4	Co	1d	14	Fe	4i	2.41	.
4	Co	1d	15	Fe	4i	2.41	.
4	Co	1d	16	Fe	1a	5.05	.
4	Co	1d	17	Fe	1c	2.83	.
4	Co	1d	18	Fe	1b	3.98	.
5	Co	1a	6	Co	1c	4.01	.
5	Co	1a	7	Co	1b	2.83	.
5	Co	1a	8	Fe	4i	2.42	.
5	Co	1a	9	Fe	4i	2.42	.
5	Co	1a	10	Fe	4i	2.42	.
5	Co	1a	11	Fe	4i	2.42	.
5	Co	1a	12	Fe	4i	2.67	.
5	Co	1a	13	Fe	4i	2.67	.
5	Co	1a	14	Fe	4i	2.67	.
5	Co	1a	15	Fe	4i	2.67	.
5	Co	1a	16	Fe	1a	2.56	.
5	Co	1a	17	Fe	1c	2.82	.
5	Co	1a	18	Fe	1b	4.01	.
6	Co	1c	7	Co	1b	5.04	.
6	Co	1c	8	Fe	4i	2.53	.
6	Co	1c	9	Fe	4i	2.53	.
6	Co	1c	10	Fe	4i	2.53	.
6	Co	1c	11	Fe	4i	2.53	.
6	Co	1c	12	Fe	4i	2.51	.
6	Co	1c	13	Fe	4i	2.51	.
6	Co	1c	14	Fe	4i	2.51	.
6	Co	1c	15	Fe	4i	2.51	.
6	Co	1c	16	Fe	1a	2.83	.
6	Co	1c	17	Fe	1c	3.11	.
6	Co	1c	18	Fe	1b	3.98	.
7	Co	1b	8	Fe	4i	2.53	.
7	Co	1b	9	Fe	4i	2.53	.
7	Co	1b	10	Fe	4i	2.53	.
7	Co	1b	11	Fe	4i	2.53	.
7	Co	1b	12	Fe	4i	2.53	.
7	Co	1b	13	Fe	4i	2.53	.
7	Co	1b	14	Fe	4i	2.53	.
7	Co	1b	15	Fe	4i	2.53	.
7	Co	1b	16	Fe	1a	3.99	.
7	Co	1b	17	Fe	1c	3.98	.
7	Co	1b	18	Fe	1b	3.11	.
8	Fe	4i	9	Fe	4i	3.86	.
8	Fe	4i	10	Fe	4i	2.74	.
8	Fe	4i	11	Fe	4i	2.73	.
8	Fe	4i	12	Fe	4i	5.04	.
8	Fe	4i	13	Fe	4i	3.11	.
8	Fe	4i	14	Fe	4i	4.19	.
8	Fe	4i	15	Fe	4i	4.19	.
8	Fe	4i	16	Fe	1a	2.40	.
8	Fe	4i	17	Fe	1c	2.53	.
8	Fe	4i	18	Fe	1b	2.52	.
9	Fe	4i	10	Fe	4i	2.73	.
9	Fe	4i	11	Fe	4i	2.74	.
9	Fe	4i	12	Fe	4i	3.11	.
9	Fe	4i	13	Fe	4i	5.04	.
9	Fe	4i	14	Fe	4i	4.19	.
9	Fe	4i	15	Fe	4i	4.19	.
9	Fe	4i	16	Fe	1a	2.40	.
9	Fe	4i	17	Fe	1c	2.53	.
9	Fe	4i	18	Fe	1b	2.52	.
10	Fe	4i	11	Fe	4i	3.86	.
10	Fe	4i	12	Fe	4i	4.19	.
10	Fe	4i	13	Fe	4i	4.19	.
10	Fe	4i	14	Fe	4i	5.04	.
10	Fe	4i	15	Fe	4i	3.11	.
10	Fe	4i	16	Fe	1a	2.40	.
10	Fe	4i	17	Fe	1c	2.53	.
10	Fe	4i	18	Fe	1b	2.52	.
11	Fe	4i	12	Fe	4i	4.19	.
11	Fe	4i	13	Fe	4i	4.19	.
11	Fe	4i	14	Fe	4i	3.11	.
11	Fe	4i	15	Fe	4i	5.04	.
11	Fe	4i	16	Fe	1a	2.40	.
11	Fe	4i	17	Fe	1c	2.53	.
11	Fe	4i	18	Fe	1b	2.52	.
12	Fe	4i	13	Fe	4i	3.87	.
12	Fe	4i	14	Fe	4i	2.73	.
12	Fe	4i	15	Fe	4i	2.73	.
12	Fe	4i	16	Fe	1a	2.67	.
12	Fe	4i	17	Fe	1c	2.53	.
12	Fe	4i	18	Fe	1b	2.52	.
13	Fe	4i	14	Fe	4i	2.73	.
13	Fe	4i	15	Fe	4i	2.73	.
13	Fe	4i	16	Fe	1a	2.67	.
13	Fe	4i	17	Fe	1c	2.53	.
13	Fe	4i	18	Fe	1b	2.52	.
14	Fe	4i	15	Fe	4i	3.87	.
14	Fe	4i	16	Fe	1a	2.67	.
14	Fe	4i	17	Fe	1c	2.53	.
14	Fe	4i	18	Fe	1b	2.52	.
15	Fe	4i	16	Fe	1a	2.67	.
15	Fe	4i	17	Fe	1c	2.53	.
15	Fe	4i	18	Fe	1b	2.52	.
16	Fe	1a	17	Fe	1c	3.99	.
16	Fe	1a	18	Fe	1b	2.83	.
17	Fe	1c	18	Fe	1b	5.05	.

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) = (12, 12, 10) 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:

Fe11Co5N2

ID:

MMD-478

Explore database:

Compounds with the same formula: Fe11Co5N2 (2 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

Fe11Co5N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

5.6230

b (Å)

5.6200

c (Å)

6.2410

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

197.223

Density (g/cm3)

7.889

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-18.2 meV/atom

Formation energy above hull

60.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe11Co5N2

2 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

34.60 μB/cell

Averaged magnetic moment

1.92 μB/atom

Magnetic polarization, Js = μ0Ms

2.04 T (= 1623.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.28 MJ/m3 (= 1.57 meV/cell)

Magnetic anisotropy constant, Kb-c

1.26 MJ/m3 (= 1.55 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.02 MJ/m3 (= -0.03 meV/cell)

Fe₁₁Co₅N₂

Compounds with the same formula: Fe₁₁Co₅N₂ (2 entries found)

Fe₁₁Co₅N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₁₁Co₅N₂

34.60 μ_B/cell

1.92 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.04 T (= 1623.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.28 MJ/m³ (= 1.57 meV/cell)

Magnetic anisotropy constant, K^b-c

1.26 MJ/m³ (= 1.55 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.02 MJ/m³ (= -0.03 meV/cell)