NovoMag Database

Material:

FeCo₂N

ID:

MMD-342

Explore database:

Compounds with the same formula: FeCo₂N (7 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	20
Hermann-Mauguin	C222_1
Hall	C 2c 2
Point group	222

Structure data:

Normalized formula	FeCo₂N
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	AGA search

Lattice parameters:

a (Å)	4.5110
b (Å)	8.0171
c (Å)	4.3490
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	157.281
Density (g/cm³)	7.928

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	16.4 meV/atom
Formation energy above hull	82.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo₂N	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	15.77 μ_B/cell
Averaged magnetic moment	0.99 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.17 T (= 931.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-1.63 MJ/m³ (= -1.60 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.46 MJ/m³ (= -0.45 meV/cell)
Magnetic anisotropy constant, K^b-a	1.17 MJ/m³ (= 1.15 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	1.23

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	4b	0.000000	0.828410	0.250000	-0.04	.	.
2	N	4b	0.000000	0.171590	0.750000	-0.04	.	.
3	N	4b	0.500000	0.328410	0.250000	-0.04	.	.
4	N	4b	0.500000	0.671590	0.750000	-0.04	.	.
5	Co	8c	0.831380	0.337160	0.994400	0.87	.	.
6	Co	8c	0.168620	0.662840	0.494400	0.87	.	.
7	Co	8c	0.168620	0.337160	0.505600	0.87	.	.
8	Co	8c	0.831380	0.662840	0.005600	0.87	.	.
9	Co	8c	0.331380	0.837160	0.994400	0.87	.	.
10	Co	8c	0.668620	0.162840	0.494400	0.87	.	.
11	Co	8c	0.668620	0.837160	0.505600	0.87	.	.
12	Co	8c	0.331380	0.162840	0.005600	0.87	.	.
13	Fe	4a	0.826890	0.000000	0.000000	2.08	.	.
14	Fe	4a	0.173110	0.000000	0.500000	2.08	.	.
15	Fe	4a	0.326890	0.500000	0.000000	2.08	.	.
16	Fe	4a	0.673110	0.500000	0.500000	2.08	.	.

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	4b	2	N	4b	3.51	.
1	N	4b	3	N	4b	4.60	.
1	N	4b	4	N	4b	3.38	.
1	N	4b	5	Co	8c	4.16	.
1	N	4b	6	Co	8c	1.86	.
1	N	4b	7	Co	8c	4.16	.
1	N	4b	8	Co	8c	1.86	.
1	N	4b	9	Co	8c	1.86	.
1	N	4b	10	Co	8c	3.25	.
1	N	4b	11	Co	8c	1.86	.
1	N	4b	12	Co	8c	3.25	.
1	N	4b	13	Fe	4a	1.92	.
1	N	4b	14	Fe	4a	1.92	.
1	N	4b	15	Fe	4a	3.21	.
1	N	4b	16	Fe	4a	3.21	.
2	N	4b	3	N	4b	3.38	.
2	N	4b	4	N	4b	4.60	.
2	N	4b	5	Co	8c	1.86	.
2	N	4b	6	Co	8c	4.16	.
2	N	4b	7	Co	8c	1.86	.
2	N	4b	8	Co	8c	4.16	.
2	N	4b	9	Co	8c	3.25	.
2	N	4b	10	Co	8c	1.86	.
2	N	4b	11	Co	8c	3.25	.
2	N	4b	12	Co	8c	1.86	.
2	N	4b	13	Fe	4a	1.92	.
2	N	4b	14	Fe	4a	1.92	.
2	N	4b	15	Fe	4a	3.21	.
2	N	4b	16	Fe	4a	3.21	.
3	N	4b	4	N	4b	3.51	.
3	N	4b	5	Co	8c	1.86	.
3	N	4b	6	Co	8c	3.25	.
3	N	4b	7	Co	8c	1.86	.
3	N	4b	8	Co	8c	3.25	.
3	N	4b	9	Co	8c	4.16	.
3	N	4b	10	Co	8c	1.86	.
3	N	4b	11	Co	8c	4.16	.
3	N	4b	12	Co	8c	1.86	.
3	N	4b	13	Fe	4a	3.21	.
3	N	4b	14	Fe	4a	3.21	.
3	N	4b	15	Fe	4a	1.92	.
3	N	4b	16	Fe	4a	1.92	.
4	N	4b	5	Co	8c	3.25	.
4	N	4b	6	Co	8c	1.86	.
4	N	4b	7	Co	8c	3.25	.
4	N	4b	8	Co	8c	1.86	.
4	N	4b	9	Co	8c	1.86	.
4	N	4b	10	Co	8c	4.16	.
4	N	4b	11	Co	8c	1.86	.
4	N	4b	12	Co	8c	4.16	.
4	N	4b	13	Fe	4a	3.21	.
4	N	4b	14	Fe	4a	3.21	.
4	N	4b	15	Fe	4a	1.92	.
4	N	4b	16	Fe	4a	1.92	.
5	Co	8c	6	Co	8c	3.72	.
5	Co	8c	7	Co	8c	2.61	.
5	Co	8c	8	Co	8c	2.61	.
5	Co	8c	9	Co	8c	4.60	.
5	Co	8c	10	Co	8c	2.69	.
5	Co	8c	11	Co	8c	4.60	.
5	Co	8c	12	Co	8c	2.65	.
5	Co	8c	13	Fe	4a	2.70	.
5	Co	8c	14	Fe	4a	3.78	.
5	Co	8c	15	Fe	4a	2.59	.
5	Co	8c	16	Fe	4a	2.61	.
6	Co	8c	7	Co	8c	2.61	.
6	Co	8c	8	Co	8c	2.61	.
6	Co	8c	9	Co	8c	2.69	.
6	Co	8c	10	Co	8c	4.60	.
6	Co	8c	11	Co	8c	2.65	.
6	Co	8c	12	Co	8c	4.60	.
6	Co	8c	13	Fe	4a	3.78	.
6	Co	8c	14	Fe	4a	2.70	.
6	Co	8c	15	Fe	4a	2.61	.
6	Co	8c	16	Fe	4a	2.59	.
7	Co	8c	8	Co	8c	3.72	.
7	Co	8c	9	Co	8c	4.60	.
7	Co	8c	10	Co	8c	2.65	.
7	Co	8c	11	Co	8c	4.60	.
7	Co	8c	12	Co	8c	2.69	.
7	Co	8c	13	Fe	4a	3.78	.
7	Co	8c	14	Fe	4a	2.70	.
7	Co	8c	15	Fe	4a	2.61	.
7	Co	8c	16	Fe	4a	2.59	.
8	Co	8c	9	Co	8c	2.65	.
8	Co	8c	10	Co	8c	4.60	.
8	Co	8c	11	Co	8c	2.69	.
8	Co	8c	12	Co	8c	4.60	.
8	Co	8c	13	Fe	4a	2.70	.
8	Co	8c	14	Fe	4a	3.78	.
8	Co	8c	15	Fe	4a	2.59	.
8	Co	8c	16	Fe	4a	2.61	.
9	Co	8c	10	Co	8c	3.72	.
9	Co	8c	11	Co	8c	2.61	.
9	Co	8c	12	Co	8c	2.61	.
9	Co	8c	13	Fe	4a	2.59	.
9	Co	8c	14	Fe	4a	2.61	.
9	Co	8c	15	Fe	4a	2.70	.
9	Co	8c	16	Fe	4a	3.78	.
10	Co	8c	11	Co	8c	2.61	.
10	Co	8c	12	Co	8c	2.61	.
10	Co	8c	13	Fe	4a	2.61	.
10	Co	8c	14	Fe	4a	2.59	.
10	Co	8c	15	Fe	4a	3.78	.
10	Co	8c	16	Fe	4a	2.70	.
11	Co	8c	12	Co	8c	3.72	.
11	Co	8c	13	Fe	4a	2.61	.
11	Co	8c	14	Fe	4a	2.59	.
11	Co	8c	15	Fe	4a	3.78	.
11	Co	8c	16	Fe	4a	2.70	.
12	Co	8c	13	Fe	4a	2.59	.
12	Co	8c	14	Fe	4a	2.61	.
12	Co	8c	15	Fe	4a	2.70	.
12	Co	8c	16	Fe	4a	3.78	.
13	Fe	4a	14	Fe	4a	2.68	.
13	Fe	4a	15	Fe	4a	4.60	.
13	Fe	4a	16	Fe	4a	4.61	.
14	Fe	4a	15	Fe	4a	4.61	.
14	Fe	4a	16	Fe	4a	4.60	.
15	Fe	4a	16	Fe	4a	2.68	.

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) = (14, 8, 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:

FeCo2N

ID:

MMD-342

Explore database:

Compounds with the same formula: FeCo2N (7 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

20

Hermann-Mauguin

C222_1

Hall

C 2c 2

Point group

222

Structure data:

Normalized formula

FeCo2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

4.5110

b (Å)

8.0171

c (Å)

4.3490

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

157.281

Density (g/cm3)

7.928

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

16.4 meV/atom

Formation energy above hull

82.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeCo2N

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

15.77 μB/cell

Averaged magnetic moment

0.99 μB/atom

Magnetic polarization, Js = μ0Ms

1.17 T (= 931.1 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.63 MJ/m3 (= -1.60 meV/cell)

Magnetic anisotropy constant, Kb-c

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

Magnetic anisotropy constant, Kb-a

1.17 MJ/m3 (= 1.15 meV/cell)

FeCo₂N

Compounds with the same formula: FeCo₂N (7 entries found)

FeCo₂N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: FeCo₂N

15.77 μ_B/cell

0.99 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.17 T (= 931.1 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-1.63 MJ/m³ (= -1.60 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.46 MJ/m³ (= -0.45 meV/cell)

Magnetic anisotropy constant, K^b-a

1.17 MJ/m³ (= 1.15 meV/cell)