NovoMag Database

Material:

FeCo₅N₂

ID:

MMD-344

Explore database:

Compounds with the same formula: FeCo₅N₂ (7 entries found)

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

Space group:

Crystal system	monoclinic
Space group number	5
Hermann-Mauguin	C2
Hall	C 2y
Point group	2

Structure data:

Normalized formula	FeCo₅N₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	5
Structure search	AGA search

Lattice parameters:

a (Å)	9.0802
b (Å)	4.5510
c (Å)	6.8681
α (deg.)	90.000
β (deg.)	146.627
γ (deg.)	90.000
Volume (Å³)	156.128
Density (g/cm³)	8.052

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	40.2 meV/atom
Formation energy above hull	73.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo₅N₂	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	12.75 μ_B/cell
Averaged magnetic moment	0.80 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.95 T (= 756.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.20 MJ/m³ (= 0.20 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.20 MJ/m³ (= -0.19 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.40 MJ/m³ (= -0.39 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.53

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	4c	0.497720	0.498880	0.744820	-0.04	.	.
2	N	4c	0.502280	0.498880	0.255180	-0.04	.	.
3	N	4c	0.997720	0.998880	0.744820	-0.04	.	.
4	N	4c	0.002280	0.998880	0.255180	-0.04	.	.
5	Co	2b	-0.000000	0.828500	0.500000	0.98	.	.
6	Co	2b	0.500000	0.328500	0.500000	0.98	.	.
7	Co	4c	0.665070	0.167170	0.330620	0.74	.	.
8	Co	4c	0.334930	0.167170	0.669380	0.74	.	.
9	Co	4c	0.165070	0.667170	0.330620	0.74	.	.
10	Co	4c	0.834930	0.667170	0.669380	0.74	.	.
11	Co	4c	0.834960	0.336620	0.168080	0.91	.	.
12	Co	4c	0.165040	0.336620	0.831920	0.91	.	.
13	Co	4c	0.334960	0.836620	0.168080	0.91	.	.
14	Co	4c	0.665040	0.836620	0.831920	0.91	.	.
15	Fe	2a	0.000000	0.165910	0.000000	1.96	.	.
16	Fe	2a	0.500000	0.665910	0.000000	1.96	.	.

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	4c	2	N	4c	3.40	.
1	N	4c	3	N	4c	4.57	.
1	N	4c	4	N	4c	3.38	.
1	N	4c	5	Co	2b	3.23	.
1	N	4c	6	Co	2b	1.87	.
1	N	4c	7	Co	4c	3.25	.
1	N	4c	8	Co	4c	1.86	.
1	N	4c	9	Co	4c	1.86	.
1	N	4c	10	Co	4c	3.59	.
1	N	4c	11	Co	4c	1.87	.
1	N	4c	12	Co	4c	3.61	.
1	N	4c	13	Co	4c	3.23	.
1	N	4c	14	Co	4c	1.87	.
1	N	4c	15	Fe	2a	3.21	.
1	N	4c	16	Fe	2a	1.89	.
2	N	4c	3	N	4c	3.38	.
2	N	4c	4	N	4c	4.57	.
2	N	4c	5	Co	2b	3.23	.
2	N	4c	6	Co	2b	1.87	.
2	N	4c	7	Co	4c	1.86	.
2	N	4c	8	Co	4c	3.25	.
2	N	4c	9	Co	4c	3.59	.
2	N	4c	10	Co	4c	1.86	.
2	N	4c	11	Co	4c	3.61	.
2	N	4c	12	Co	4c	1.87	.
2	N	4c	13	Co	4c	1.87	.
2	N	4c	14	Co	4c	3.23	.
2	N	4c	15	Fe	2a	3.21	.
2	N	4c	16	Fe	2a	1.89	.
3	N	4c	4	N	4c	3.40	.
3	N	4c	5	Co	2b	1.87	.
3	N	4c	6	Co	2b	3.23	.
3	N	4c	7	Co	4c	1.86	.
3	N	4c	8	Co	4c	3.59	.
3	N	4c	9	Co	4c	3.25	.
3	N	4c	10	Co	4c	1.86	.
3	N	4c	11	Co	4c	3.23	.
3	N	4c	12	Co	4c	1.87	.
3	N	4c	13	Co	4c	1.87	.
3	N	4c	14	Co	4c	3.61	.
3	N	4c	15	Fe	2a	1.89	.
3	N	4c	16	Fe	2a	3.21	.
4	N	4c	5	Co	2b	1.87	.
4	N	4c	6	Co	2b	3.23	.
4	N	4c	7	Co	4c	3.59	.
4	N	4c	8	Co	4c	1.86	.
4	N	4c	9	Co	4c	1.86	.
4	N	4c	10	Co	4c	3.25	.
4	N	4c	11	Co	4c	1.87	.
4	N	4c	12	Co	4c	3.23	.
4	N	4c	13	Co	4c	3.61	.
4	N	4c	14	Co	4c	1.87	.
4	N	4c	15	Fe	2a	1.89	.
4	N	4c	16	Fe	2a	3.21	.
5	Co	2b	6	Co	2b	4.57	.
5	Co	2b	7	Co	4c	2.66	.
5	Co	2b	8	Co	4c	2.66	.
5	Co	2b	9	Co	4c	2.66	.
5	Co	2b	10	Co	4c	2.66	.
5	Co	2b	11	Co	4c	2.60	.
5	Co	2b	12	Co	4c	2.60	.
5	Co	2b	13	Co	4c	2.65	.
5	Co	2b	14	Co	4c	2.65	.
5	Co	2b	15	Fe	2a	3.76	.
5	Co	2b	16	Fe	2a	2.63	.
6	Co	2b	7	Co	4c	2.66	.
6	Co	2b	8	Co	4c	2.66	.
6	Co	2b	9	Co	4c	2.66	.
6	Co	2b	10	Co	4c	2.66	.
6	Co	2b	11	Co	4c	2.65	.
6	Co	2b	12	Co	4c	2.65	.
6	Co	2b	13	Co	4c	2.60	.
6	Co	2b	14	Co	4c	2.60	.
6	Co	2b	15	Fe	2a	2.63	.
6	Co	2b	16	Fe	2a	3.76	.
7	Co	4c	8	Co	4c	2.62	.
7	Co	4c	9	Co	4c	4.57	.
7	Co	4c	10	Co	4c	2.64	.
7	Co	4c	11	Co	4c	2.66	.
7	Co	4c	12	Co	4c	2.64	.
7	Co	4c	13	Co	4c	2.63	.
7	Co	4c	14	Co	4c	3.74	.
7	Co	4c	15	Fe	2a	2.65	.
7	Co	4c	16	Fe	2a	2.62	.
8	Co	4c	9	Co	4c	2.64	.
8	Co	4c	10	Co	4c	4.57	.
8	Co	4c	11	Co	4c	2.64	.
8	Co	4c	12	Co	4c	2.66	.
8	Co	4c	13	Co	4c	3.74	.
8	Co	4c	14	Co	4c	2.63	.
8	Co	4c	15	Fe	2a	2.65	.
8	Co	4c	16	Fe	2a	2.62	.
9	Co	4c	10	Co	4c	2.62	.
9	Co	4c	11	Co	4c	2.63	.
9	Co	4c	12	Co	4c	3.74	.
9	Co	4c	13	Co	4c	2.66	.
9	Co	4c	14	Co	4c	2.64	.
9	Co	4c	15	Fe	2a	2.62	.
9	Co	4c	16	Fe	2a	2.65	.
10	Co	4c	11	Co	4c	3.74	.
10	Co	4c	12	Co	4c	2.63	.
10	Co	4c	13	Co	4c	2.64	.
10	Co	4c	14	Co	4c	2.66	.
10	Co	4c	15	Fe	2a	2.62	.
10	Co	4c	16	Fe	2a	2.65	.
11	Co	4c	12	Co	4c	2.64	.
11	Co	4c	13	Co	4c	4.57	.
11	Co	4c	14	Co	4c	2.63	.
11	Co	4c	15	Fe	2a	2.66	.
11	Co	4c	16	Fe	2a	2.64	.
12	Co	4c	13	Co	4c	2.63	.
12	Co	4c	14	Co	4c	4.57	.
12	Co	4c	15	Fe	2a	2.66	.
12	Co	4c	16	Fe	2a	2.64	.
13	Co	4c	14	Co	4c	2.64	.
13	Co	4c	15	Fe	2a	2.64	.
13	Co	4c	16	Fe	2a	2.66	.
14	Co	4c	15	Fe	2a	2.64	.
14	Co	4c	16	Fe	2a	2.66	.
15	Fe	2a	16	Fe	2a	4.57	.

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) = (10, 12, 14) 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:

FeCo5N2

ID:

MMD-344

Explore database:

Compounds with the same formula: FeCo5N2 (7 entries found)

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

Space group:

Crystal system

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

FeCo5N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

9.0802

b (Å)

4.5510

c (Å)

6.8681

α (deg.)

90.000

β (deg.)

146.627

γ (deg.)

90.000

Volume (Å3)

156.128

Density (g/cm3)

8.052

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

40.2 meV/atom

Formation energy above hull

73.5 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeCo5N2

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

12.75 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.95 T (= 756.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.20 MJ/m3 (= 0.20 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.20 MJ/m3 (= -0.19 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.40 MJ/m3 (= -0.39 meV/cell)

FeCo₅N₂

Compounds with the same formula: FeCo₅N₂ (7 entries found)

FeCo₅N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FeCo₅N₂

12.75 μ_B/cell

0.80 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.95 T (= 756.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.20 MJ/m³ (= 0.20 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.20 MJ/m³ (= -0.19 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.40 MJ/m³ (= -0.39 meV/cell)