NovoMag Database

Material:

FeCo₅N₂

ID:

MMD-345

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)	7.9308
b (Å)	4.5190
c (Å)	4.3430
α (deg.)	90.000
β (deg.)	89.587
γ (deg.)	90.000
Volume (Å³)	155.647
Density (g/cm³)	8.077

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	43.6 meV/atom
Formation energy above hull	76.9 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	13.61 μ_B/cell
Averaged magnetic moment	0.85 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.02 T (= 811.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.46 MJ/m³ (= -0.45 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.75 MJ/m³ (= -0.73 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.28 MJ/m³ (= -0.28 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.75

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	0.669100	0.333810	0.749460	-0.03	.	.
2	N	4c	0.330900	0.333810	0.250540	-0.03	.	.
3	N	4c	0.169100	0.833810	0.749460	-0.03	.	.
4	N	4c	0.830900	0.833810	0.250540	-0.03	.	.
5	Co	4c	0.163140	0.169050	0.500020	0.81	.	.
6	Co	4c	0.836860	0.169050	0.499980	0.81	.	.
7	Co	4c	0.663140	0.669050	0.500020	0.81	.	.
8	Co	4c	0.336860	0.669050	0.499980	0.81	.	.
9	Co	4c	0.162930	0.499350	0.004070	0.99	.	.
10	Co	4c	0.837070	0.499350	0.995930	0.99	.	.
11	Co	4c	0.662930	0.999350	0.004070	0.99	.	.
12	Co	4c	0.337070	0.999350	0.995930	0.99	.	.
13	Co	2a	0.000000	0.004380	0.000000	1.01	.	.
14	Co	2a	0.500000	0.504380	0.000000	1.01	.	.
15	Fe	2b	-0.000000	0.657680	0.500000	2.03	.	.
16	Fe	2b	0.500000	0.157680	0.500000	2.03	.	.

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	3.44	.
1	N	4c	3	N	4c	4.56	.
1	N	4c	4	N	4c	3.38	.
1	N	4c	5	Co	4c	4.13	.
1	N	4c	6	Co	4c	1.86	.
1	N	4c	7	Co	4c	1.86	.
1	N	4c	8	Co	4c	3.23	.
1	N	4c	9	Co	4c	4.15	.
1	N	4c	10	Co	4c	1.87	.
1	N	4c	11	Co	4c	1.87	.
1	N	4c	12	Co	4c	3.21	.
1	N	4c	13	Co	2a	3.21	.
1	N	4c	14	Co	2a	1.89	.
1	N	4c	15	Fe	2b	3.19	.
1	N	4c	16	Fe	2b	1.90	.
2	N	4c	3	N	4c	3.38	.
2	N	4c	4	N	4c	4.56	.
2	N	4c	5	Co	4c	1.86	.
2	N	4c	6	Co	4c	4.13	.
2	N	4c	7	Co	4c	3.23	.
2	N	4c	8	Co	4c	1.86	.
2	N	4c	9	Co	4c	1.87	.
2	N	4c	10	Co	4c	4.15	.
2	N	4c	11	Co	4c	3.21	.
2	N	4c	12	Co	4c	1.87	.
2	N	4c	13	Co	2a	3.21	.
2	N	4c	14	Co	2a	1.89	.
2	N	4c	15	Fe	2b	3.19	.
2	N	4c	16	Fe	2b	1.90	.
3	N	4c	4	N	4c	3.44	.
3	N	4c	5	Co	4c	1.86	.
3	N	4c	6	Co	4c	3.23	.
3	N	4c	7	Co	4c	4.13	.
3	N	4c	8	Co	4c	1.86	.
3	N	4c	9	Co	4c	1.87	.
3	N	4c	10	Co	4c	3.21	.
3	N	4c	11	Co	4c	4.15	.
3	N	4c	12	Co	4c	1.87	.
3	N	4c	13	Co	2a	1.89	.
3	N	4c	14	Co	2a	3.21	.
3	N	4c	15	Fe	2b	1.90	.
3	N	4c	16	Fe	2b	3.19	.
4	N	4c	5	Co	4c	3.23	.
4	N	4c	6	Co	4c	1.86	.
4	N	4c	7	Co	4c	1.86	.
4	N	4c	8	Co	4c	4.13	.
4	N	4c	9	Co	4c	3.21	.
4	N	4c	10	Co	4c	1.87	.
4	N	4c	11	Co	4c	1.87	.
4	N	4c	12	Co	4c	4.15	.
4	N	4c	13	Co	2a	1.89	.
4	N	4c	14	Co	2a	3.21	.
4	N	4c	15	Fe	2b	1.90	.
4	N	4c	16	Fe	2b	3.19	.
5	Co	4c	6	Co	4c	2.59	.
5	Co	4c	7	Co	4c	4.56	.
5	Co	4c	8	Co	4c	2.65	.
5	Co	4c	9	Co	4c	2.62	.
5	Co	4c	10	Co	4c	3.67	.
5	Co	4c	11	Co	4c	4.56	.
5	Co	4c	12	Co	4c	2.68	.
5	Co	4c	13	Co	2a	2.63	.
5	Co	4c	14	Co	2a	3.75	.
5	Co	4c	15	Fe	2b	2.56	.
5	Co	4c	16	Fe	2b	2.67	.
6	Co	4c	7	Co	4c	2.65	.
6	Co	4c	8	Co	4c	4.56	.
6	Co	4c	9	Co	4c	3.67	.
6	Co	4c	10	Co	4c	2.62	.
6	Co	4c	11	Co	4c	2.68	.
6	Co	4c	12	Co	4c	4.56	.
6	Co	4c	13	Co	2a	2.63	.
6	Co	4c	14	Co	2a	3.75	.
6	Co	4c	15	Fe	2b	2.56	.
6	Co	4c	16	Fe	2b	2.67	.
7	Co	4c	8	Co	4c	2.59	.
7	Co	4c	9	Co	4c	4.56	.
7	Co	4c	10	Co	4c	2.68	.
7	Co	4c	11	Co	4c	2.62	.
7	Co	4c	12	Co	4c	3.67	.
7	Co	4c	13	Co	2a	3.75	.
7	Co	4c	14	Co	2a	2.63	.
7	Co	4c	15	Fe	2b	2.67	.
7	Co	4c	16	Fe	2b	2.56	.
8	Co	4c	9	Co	4c	2.68	.
8	Co	4c	10	Co	4c	4.56	.
8	Co	4c	11	Co	4c	3.67	.
8	Co	4c	12	Co	4c	2.62	.
8	Co	4c	13	Co	2a	3.75	.
8	Co	4c	14	Co	2a	2.63	.
8	Co	4c	15	Fe	2b	2.67	.
8	Co	4c	16	Fe	2b	2.56	.
9	Co	4c	10	Co	4c	2.58	.
9	Co	4c	11	Co	4c	4.56	.
9	Co	4c	12	Co	4c	2.65	.
9	Co	4c	13	Co	2a	2.58	.
9	Co	4c	14	Co	2a	2.67	.
9	Co	4c	15	Fe	2b	2.60	.
9	Co	4c	16	Fe	2b	3.77	.
10	Co	4c	11	Co	4c	2.65	.
10	Co	4c	12	Co	4c	4.56	.
10	Co	4c	13	Co	2a	2.58	.
10	Co	4c	14	Co	2a	2.67	.
10	Co	4c	15	Fe	2b	2.60	.
10	Co	4c	16	Fe	2b	3.77	.
11	Co	4c	12	Co	4c	2.58	.
11	Co	4c	13	Co	2a	2.67	.
11	Co	4c	14	Co	2a	2.58	.
11	Co	4c	15	Fe	2b	3.77	.
11	Co	4c	16	Fe	2b	2.60	.
12	Co	4c	13	Co	2a	2.67	.
12	Co	4c	14	Co	2a	2.58	.
12	Co	4c	15	Fe	2b	3.77	.
12	Co	4c	16	Fe	2b	2.60	.
13	Co	2a	14	Co	2a	4.56	.
13	Co	2a	15	Fe	2b	2.68	.
13	Co	2a	16	Fe	2b	4.56	.
14	Co	2a	15	Fe	2b	4.56	.
14	Co	2a	16	Fe	2b	2.68	.
15	Fe	2b	16	Fe	2b	4.56	.

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, 12, 12) 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-345

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)

7.9308

b (Å)

4.5190

c (Å)

4.3430

α (deg.)

90.000

β (deg.)

89.587

γ (deg.)

90.000

Volume (Å3)

155.647

Density (g/cm3)

8.077

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

43.6 meV/atom

Formation energy above hull

76.9 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

13.61 μB/cell

Averaged magnetic moment

0.85 μB/atom

Magnetic polarization, Js = μ0Ms

1.02 T (= 811.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.46 MJ/m3 (= -0.45 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.75 MJ/m3 (= -0.73 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.28 MJ/m3 (= -0.28 meV/cell)

FeCo₅N₂

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

FeCo₅N₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FeCo₅N₂

13.61 μ_B/cell

0.85 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.02 T (= 811.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.46 MJ/m³ (= -0.45 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.75 MJ/m³ (= -0.73 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.28 MJ/m³ (= -0.28 meV/cell)