NovoMag Database

Material:

Fe₄CoN

ID:

MMD-449

Explore database:

Compounds with the same formula: Fe₄CoN (11 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	63
Hermann-Mauguin	Cmcm
Hall	-C 2c 2
Point group	mmm

Structure data:

Normalized formula	Fe₄CoN
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	6
Structure search	AGA search

Lattice parameters:

a (Å)	3.7680
b (Å)	17.9908
c (Å)	3.7590
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	254.821
Density (g/cm³)	7.724

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-9.8 meV/atom
Formation energy above hull	68.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₄CoN	11 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	41.14 μ_B/cell
Averaged magnetic moment	1.71 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.88 T (= 1496.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.02 MJ/m³ (= -0.03 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.82 MJ/m³ (= -1.31 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.80 MJ/m³ (= -1.28 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.08

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	0.000000	0.853720	0.250000	-0.03	.	.
2	N	4c	0.000000	0.146280	0.750000	-0.03	.	.
3	N	4c	0.500000	0.353720	0.250000	-0.03	.	.
4	N	4c	0.500000	0.646280	0.750000	-0.03	.	.
5	Co	4c	0.000000	0.546620	0.250000	1.81	.	.
6	Co	4c	0.000000	0.453380	0.750000	1.81	.	.
7	Co	4c	0.500000	0.046620	0.250000	1.81	.	.
8	Co	4c	0.500000	0.953380	0.750000	1.81	.	.
9	Fe	4c	0.000000	0.143900	0.250000	1.87	.	.
10	Fe	4c	0.000000	0.856100	0.750000	1.87	.	.
11	Fe	4c	0.500000	0.643900	0.250000	1.87	.	.
12	Fe	4c	0.500000	0.356100	0.750000	1.87	.	.
13	Fe	4c	0.000000	0.355030	0.250000	1.91	.	.
14	Fe	4c	0.000000	0.644970	0.750000	1.91	.	.
15	Fe	4c	0.500000	0.855030	0.250000	1.91	.	.
16	Fe	4c	0.500000	0.144970	0.750000	1.91	.	.
17	Fe	4c	0.000000	0.958370	0.250000	1.88	.	.
18	Fe	4c	0.000000	0.041630	0.750000	1.88	.	.
19	Fe	4c	0.500000	0.458370	0.250000	1.88	.	.
20	Fe	4c	0.500000	0.541630	0.750000	1.88	.	.
21	Fe	4c	0.000000	0.746600	0.250000	2.37	.	.
22	Fe	4c	0.000000	0.253400	0.750000	2.37	.	.
23	Fe	4c	0.500000	0.246600	0.250000	2.37	.	.
24	Fe	4c	0.500000	0.753400	0.750000	2.37	.	.

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	5.59	.
1	N	4c	3	N	4c	9.19	.
1	N	4c	4	N	4c	4.58	.
1	N	4c	5	Co	4c	5.52	.
1	N	4c	6	Co	4c	7.44	.
1	N	4c	7	Co	4c	3.95	.
1	N	4c	8	Co	4c	3.21	.
1	N	4c	9	Fe	4c	5.22	.
1	N	4c	10	Fe	4c	1.88	.
1	N	4c	11	Fe	4c	4.22	.
1	N	4c	12	Fe	4c	9.34	.
1	N	4c	13	Fe	4c	8.97	.
1	N	4c	14	Fe	4c	4.20	.
1	N	4c	15	Fe	4c	1.88	.
1	N	4c	16	Fe	4c	5.88	.
1	N	4c	17	Fe	4c	1.88	.
1	N	4c	18	Fe	4c	3.87	.
1	N	4c	19	Fe	4c	7.36	.
1	N	4c	20	Fe	4c	6.21	.
1	N	4c	21	Fe	4c	1.93	.
1	N	4c	22	Fe	4c	7.43	.
1	N	4c	23	Fe	4c	7.32	.
1	N	4c	24	Fe	4c	3.22	.
2	N	4c	3	N	4c	4.58	.
2	N	4c	4	N	4c	9.19	.
2	N	4c	5	Co	4c	7.44	.
2	N	4c	6	Co	4c	5.52	.
2	N	4c	7	Co	4c	3.21	.
2	N	4c	8	Co	4c	3.95	.
2	N	4c	9	Fe	4c	1.88	.
2	N	4c	10	Fe	4c	5.22	.
2	N	4c	11	Fe	4c	9.34	.
2	N	4c	12	Fe	4c	4.22	.
2	N	4c	13	Fe	4c	4.20	.
2	N	4c	14	Fe	4c	8.97	.
2	N	4c	15	Fe	4c	5.88	.
2	N	4c	16	Fe	4c	1.88	.
2	N	4c	17	Fe	4c	3.87	.
2	N	4c	18	Fe	4c	1.88	.
2	N	4c	19	Fe	4c	6.21	.
2	N	4c	20	Fe	4c	7.36	.
2	N	4c	21	Fe	4c	7.43	.
2	N	4c	22	Fe	4c	1.93	.
2	N	4c	23	Fe	4c	3.22	.
2	N	4c	24	Fe	4c	7.32	.
3	N	4c	4	N	4c	5.59	.
3	N	4c	5	Co	4c	3.95	.
3	N	4c	6	Co	4c	3.21	.
3	N	4c	7	Co	4c	5.52	.
3	N	4c	8	Co	4c	7.44	.
3	N	4c	9	Fe	4c	4.22	.
3	N	4c	10	Fe	4c	9.34	.
3	N	4c	11	Fe	4c	5.22	.
3	N	4c	12	Fe	4c	1.88	.
3	N	4c	13	Fe	4c	1.88	.
3	N	4c	14	Fe	4c	5.88	.
3	N	4c	15	Fe	4c	8.97	.
3	N	4c	16	Fe	4c	4.20	.
3	N	4c	17	Fe	4c	7.36	.
3	N	4c	18	Fe	4c	6.21	.
3	N	4c	19	Fe	4c	1.88	.
3	N	4c	20	Fe	4c	3.87	.
3	N	4c	21	Fe	4c	7.32	.
3	N	4c	22	Fe	4c	3.22	.
3	N	4c	23	Fe	4c	1.93	.
3	N	4c	24	Fe	4c	7.43	.
4	N	4c	5	Co	4c	3.21	.
4	N	4c	6	Co	4c	3.95	.
4	N	4c	7	Co	4c	7.44	.
4	N	4c	8	Co	4c	5.52	.
4	N	4c	9	Fe	4c	9.34	.
4	N	4c	10	Fe	4c	4.22	.
4	N	4c	11	Fe	4c	1.88	.
4	N	4c	12	Fe	4c	5.22	.
4	N	4c	13	Fe	4c	5.88	.
4	N	4c	14	Fe	4c	1.88	.
4	N	4c	15	Fe	4c	4.20	.
4	N	4c	16	Fe	4c	8.97	.
4	N	4c	17	Fe	4c	6.21	.
4	N	4c	18	Fe	4c	7.36	.
4	N	4c	19	Fe	4c	3.87	.
4	N	4c	20	Fe	4c	1.88	.
4	N	4c	21	Fe	4c	3.22	.
4	N	4c	22	Fe	4c	7.32	.
4	N	4c	23	Fe	4c	7.43	.
4	N	4c	24	Fe	4c	1.93	.
5	Co	4c	6	Co	4c	2.52	.
5	Co	4c	7	Co	4c	9.19	.
5	Co	4c	8	Co	4c	7.79	.
5	Co	4c	9	Fe	4c	7.25	.
5	Co	4c	10	Fe	4c	5.88	.
5	Co	4c	11	Fe	4c	2.57	.
5	Co	4c	12	Fe	4c	4.34	.
5	Co	4c	13	Fe	4c	3.45	.
5	Co	4c	14	Fe	4c	2.58	.
5	Co	4c	15	Fe	4c	5.86	.
5	Co	4c	16	Fe	4c	7.70	.
5	Co	4c	17	Fe	4c	7.41	.
5	Co	4c	18	Fe	4c	9.10	.
5	Co	4c	19	Fe	4c	2.46	.
5	Co	4c	20	Fe	4c	2.66	.
5	Co	4c	21	Fe	4c	3.60	.
5	Co	4c	22	Fe	4c	5.60	.
5	Co	4c	23	Fe	4c	5.72	.
5	Co	4c	24	Fe	4c	4.57	.
6	Co	4c	7	Co	4c	7.79	.
6	Co	4c	8	Co	4c	9.19	.
6	Co	4c	9	Fe	4c	5.88	.
6	Co	4c	10	Fe	4c	7.25	.
6	Co	4c	11	Fe	4c	4.34	.
6	Co	4c	12	Fe	4c	2.57	.
6	Co	4c	13	Fe	4c	2.58	.
6	Co	4c	14	Fe	4c	3.45	.
6	Co	4c	15	Fe	4c	7.70	.
6	Co	4c	16	Fe	4c	5.86	.
6	Co	4c	17	Fe	4c	9.10	.
6	Co	4c	18	Fe	4c	7.41	.
6	Co	4c	19	Fe	4c	2.66	.
6	Co	4c	20	Fe	4c	2.46	.
6	Co	4c	21	Fe	4c	5.60	.
6	Co	4c	22	Fe	4c	3.60	.
6	Co	4c	23	Fe	4c	4.57	.
6	Co	4c	24	Fe	4c	5.72	.
7	Co	4c	8	Co	4c	2.52	.
7	Co	4c	9	Fe	4c	2.57	.
7	Co	4c	10	Fe	4c	4.34	.
7	Co	4c	11	Fe	4c	7.25	.
7	Co	4c	12	Fe	4c	5.88	.
7	Co	4c	13	Fe	4c	5.86	.
7	Co	4c	14	Fe	4c	7.70	.
7	Co	4c	15	Fe	4c	3.45	.
7	Co	4c	16	Fe	4c	2.58	.
7	Co	4c	17	Fe	4c	2.46	.
7	Co	4c	18	Fe	4c	2.66	.
7	Co	4c	19	Fe	4c	7.41	.
7	Co	4c	20	Fe	4c	9.10	.
7	Co	4c	21	Fe	4c	5.72	.
7	Co	4c	22	Fe	4c	4.57	.
7	Co	4c	23	Fe	4c	3.60	.
7	Co	4c	24	Fe	4c	5.60	.
8	Co	4c	9	Fe	4c	4.34	.
8	Co	4c	10	Fe	4c	2.57	.
8	Co	4c	11	Fe	4c	5.88	.
8	Co	4c	12	Fe	4c	7.25	.
8	Co	4c	13	Fe	4c	7.70	.
8	Co	4c	14	Fe	4c	5.86	.
8	Co	4c	15	Fe	4c	2.58	.
8	Co	4c	16	Fe	4c	3.45	.
8	Co	4c	17	Fe	4c	2.66	.
8	Co	4c	18	Fe	4c	2.46	.
8	Co	4c	19	Fe	4c	9.10	.
8	Co	4c	20	Fe	4c	7.41	.
8	Co	4c	21	Fe	4c	4.57	.
8	Co	4c	22	Fe	4c	5.72	.
8	Co	4c	23	Fe	4c	5.60	.
8	Co	4c	24	Fe	4c	3.60	.
9	Fe	4c	10	Fe	4c	5.51	.
9	Fe	4c	11	Fe	4c	9.19	.
9	Fe	4c	12	Fe	4c	4.65	.
9	Fe	4c	13	Fe	4c	3.80	.
9	Fe	4c	14	Fe	4c	9.17	.
9	Fe	4c	15	Fe	4c	5.53	.
9	Fe	4c	16	Fe	4c	2.66	.
9	Fe	4c	17	Fe	4c	3.34	.
9	Fe	4c	18	Fe	4c	2.63	.
9	Fe	4c	19	Fe	4c	5.96	.
9	Fe	4c	20	Fe	4c	7.63	.
9	Fe	4c	21	Fe	4c	7.15	.
9	Fe	4c	22	Fe	4c	2.72	.
9	Fe	4c	23	Fe	4c	2.64	.
9	Fe	4c	24	Fe	4c	7.51	.
10	Fe	4c	11	Fe	4c	4.65	.
10	Fe	4c	12	Fe	4c	9.19	.
10	Fe	4c	13	Fe	4c	9.17	.
10	Fe	4c	14	Fe	4c	3.80	.
10	Fe	4c	15	Fe	4c	2.66	.
10	Fe	4c	16	Fe	4c	5.53	.
10	Fe	4c	17	Fe	4c	2.63	.
10	Fe	4c	18	Fe	4c	3.34	.
10	Fe	4c	19	Fe	4c	7.63	.
10	Fe	4c	20	Fe	4c	5.96	.
10	Fe	4c	21	Fe	4c	2.72	.
10	Fe	4c	22	Fe	4c	7.15	.
10	Fe	4c	23	Fe	4c	7.51	.
10	Fe	4c	24	Fe	4c	2.64	.
11	Fe	4c	12	Fe	4c	5.51	.
11	Fe	4c	13	Fe	4c	5.53	.
11	Fe	4c	14	Fe	4c	2.66	.
11	Fe	4c	15	Fe	4c	3.80	.
11	Fe	4c	16	Fe	4c	9.17	.
11	Fe	4c	17	Fe	4c	5.96	.
11	Fe	4c	18	Fe	4c	7.63	.
11	Fe	4c	19	Fe	4c	3.34	.
11	Fe	4c	20	Fe	4c	2.63	.
11	Fe	4c	21	Fe	4c	2.64	.
11	Fe	4c	22	Fe	4c	7.51	.
11	Fe	4c	23	Fe	4c	7.15	.
11	Fe	4c	24	Fe	4c	2.72	.
12	Fe	4c	13	Fe	4c	2.66	.
12	Fe	4c	14	Fe	4c	5.53	.
12	Fe	4c	15	Fe	4c	9.17	.
12	Fe	4c	16	Fe	4c	3.80	.
12	Fe	4c	17	Fe	4c	7.63	.
12	Fe	4c	18	Fe	4c	5.96	.
12	Fe	4c	19	Fe	4c	2.63	.
12	Fe	4c	20	Fe	4c	3.34	.
12	Fe	4c	21	Fe	4c	7.51	.
12	Fe	4c	22	Fe	4c	2.64	.
12	Fe	4c	23	Fe	4c	2.72	.
12	Fe	4c	24	Fe	4c	7.15	.
13	Fe	4c	14	Fe	4c	5.54	.
13	Fe	4c	15	Fe	4c	9.19	.
13	Fe	4c	16	Fe	4c	4.62	.
13	Fe	4c	17	Fe	4c	7.14	.
13	Fe	4c	18	Fe	4c	5.94	.
13	Fe	4c	19	Fe	4c	2.65	.
13	Fe	4c	20	Fe	4c	4.28	.
13	Fe	4c	21	Fe	4c	7.04	.
13	Fe	4c	22	Fe	4c	2.62	.
13	Fe	4c	23	Fe	4c	2.71	.
13	Fe	4c	24	Fe	4c	7.65	.
14	Fe	4c	15	Fe	4c	4.62	.
14	Fe	4c	16	Fe	4c	9.19	.
14	Fe	4c	17	Fe	4c	5.94	.
14	Fe	4c	18	Fe	4c	7.14	.
14	Fe	4c	19	Fe	4c	4.28	.
14	Fe	4c	20	Fe	4c	2.65	.
14	Fe	4c	21	Fe	4c	2.62	.
14	Fe	4c	22	Fe	4c	7.04	.
14	Fe	4c	23	Fe	4c	7.65	.
14	Fe	4c	24	Fe	4c	2.71	.
15	Fe	4c	16	Fe	4c	5.54	.
15	Fe	4c	17	Fe	4c	2.65	.
15	Fe	4c	18	Fe	4c	4.28	.
15	Fe	4c	19	Fe	4c	7.14	.
15	Fe	4c	20	Fe	4c	5.94	.
15	Fe	4c	21	Fe	4c	2.71	.
15	Fe	4c	22	Fe	4c	7.65	.
15	Fe	4c	23	Fe	4c	7.04	.
15	Fe	4c	24	Fe	4c	2.62	.
16	Fe	4c	17	Fe	4c	4.28	.
16	Fe	4c	18	Fe	4c	2.65	.
16	Fe	4c	19	Fe	4c	5.94	.
16	Fe	4c	20	Fe	4c	7.14	.
16	Fe	4c	21	Fe	4c	7.65	.
16	Fe	4c	22	Fe	4c	2.71	.
16	Fe	4c	23	Fe	4c	2.62	.
16	Fe	4c	24	Fe	4c	7.04	.
17	Fe	4c	18	Fe	4c	2.40	.
17	Fe	4c	19	Fe	4c	9.19	.
17	Fe	4c	20	Fe	4c	7.96	.
17	Fe	4c	21	Fe	4c	3.81	.
17	Fe	4c	22	Fe	4c	5.63	.
17	Fe	4c	23	Fe	4c	5.52	.
17	Fe	4c	24	Fe	4c	4.55	.
18	Fe	4c	19	Fe	4c	7.96	.
18	Fe	4c	20	Fe	4c	9.19	.
18	Fe	4c	21	Fe	4c	5.63	.
18	Fe	4c	22	Fe	4c	3.81	.
18	Fe	4c	23	Fe	4c	4.55	.
18	Fe	4c	24	Fe	4c	5.52	.
19	Fe	4c	20	Fe	4c	2.40	.
19	Fe	4c	21	Fe	4c	5.52	.
19	Fe	4c	22	Fe	4c	4.55	.
19	Fe	4c	23	Fe	4c	3.81	.
19	Fe	4c	24	Fe	4c	5.63	.
20	Fe	4c	21	Fe	4c	4.55	.
20	Fe	4c	22	Fe	4c	5.52	.
20	Fe	4c	23	Fe	4c	5.63	.
20	Fe	4c	24	Fe	4c	3.81	.
21	Fe	4c	22	Fe	4c	9.07	.
21	Fe	4c	23	Fe	4c	9.19	.
21	Fe	4c	24	Fe	4c	2.66	.
22	Fe	4c	23	Fe	4c	2.66	.
22	Fe	4c	24	Fe	4c	9.19	.
23	Fe	4c	24	Fe	4c	9.07	.

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, 4, 16) 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:

Fe4CoN

ID:

MMD-449

Explore database:

Compounds with the same formula: Fe4CoN (11 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Fe4CoN

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.7680

b (Å)

17.9908

c (Å)

3.7590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.821

Density (g/cm3)

7.724

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-9.8 meV/atom

Formation energy above hull

68.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe4CoN

11 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

41.14 μB/cell

Averaged magnetic moment

1.71 μB/atom

Magnetic polarization, Js = μ0Ms

1.88 T (= 1496.1 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

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

Magnetic anisotropy constant, Kb-c

-0.82 MJ/m3 (= -1.31 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.80 MJ/m3 (= -1.28 meV/cell)

Fe₄CoN

Compounds with the same formula: Fe₄CoN (11 entries found)

Fe₄CoN

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄CoN

41.14 μ_B/cell

1.71 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.88 T (= 1496.1 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.02 MJ/m³ (= -0.03 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.82 MJ/m³ (= -1.31 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.80 MJ/m³ (= -1.28 meV/cell)