NovoMag Database

Material:

Fe₄Co₃N

ID:

MMD-368

Explore database:

Compounds with the same formula: Fe₄Co₃N (7 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	38
Hermann-Mauguin	Amm2
Hall	A 2 -2
Point group	mm2

Structure data:

Normalized formula	Fe₄Co₃N
The number of formula units per unit cell	4
The total number of atoms per unit cell	32
The number of inequivalent sites per unit cell	16
Structure search	AGA search

Lattice parameters:

a (Å)	3.6810
b (Å)	3.6790
c (Å)	24.8147
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	336.051
Density (g/cm³)	8.187

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	3.9 meV/atom
Formation energy above hull	88.3 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₄Co₃N	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	52.69 μ_B/cell
Averaged magnetic moment	1.65 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.83 T (= 1456.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.96 MJ/m³ (= 4.10 meV/cell)
Magnetic anisotropy constant, K^b-c	1.87 MJ/m³ (= 3.93 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.08 MJ/m³ (= -0.17 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.86

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	2a	0.000000	0.000000	0.000000	-0.01	.	.
2	N	2a	0.000000	0.500000	0.500000	-0.01	.	.
3	N	2a	0.000000	0.000000	0.847770	-0.00	.	.
4	N	2a	0.000000	0.500000	0.347770	-0.00	.	.
5	Co	2a	0.000000	0.000000	0.207490	1.59	.	.
6	Co	2a	0.000000	0.500000	0.707490	1.59	.	.
7	Co	2b	0.500000	0.000000	0.707770	1.61	.	.
8	Co	2b	0.500000	0.500000	0.207770	1.61	.	.
9	Co	2a	0.000000	0.000000	0.772680	1.23	.	.
10	Co	2a	0.000000	0.500000	0.272680	1.23	.	.
11	Co	2b	0.500000	0.000000	0.575460	1.71	.	.
12	Co	2b	0.500000	0.500000	0.075460	1.71	.	.
13	Co	2a	0.000000	0.000000	0.923880	1.07	.	.
14	Co	2a	0.000000	0.500000	0.423880	1.07	.	.
15	Co	2a	0.000000	0.000000	0.075090	1.16	.	.
16	Co	2a	0.000000	0.500000	0.575090	1.16	.	.
17	Fe	2b	0.500000	0.000000	0.423870	2.67	.	.
18	Fe	2b	0.500000	0.500000	0.923870	2.67	.	.
19	Fe	2b	0.500000	0.000000	0.272330	2.52	.	.
20	Fe	2b	0.500000	0.500000	0.772330	2.52	.	.
21	Fe	2b	0.500000	0.000000	0.139990	2.38	.	.
22	Fe	2b	0.500000	0.500000	0.639990	2.38	.	.
23	Fe	2a	0.000000	0.000000	0.498130	1.72	.	.
24	Fe	2a	0.000000	0.500000	0.998130	1.72	.	.
25	Fe	2a	0.000000	0.000000	0.349630	1.61	.	.
26	Fe	2a	0.000000	0.500000	0.849630	1.61	.	.
27	Fe	2b	0.500000	0.000000	0.997960	1.72	.	.
28	Fe	2b	0.500000	0.500000	0.497960	1.72	.	.
29	Fe	2a	0.000000	0.000000	0.640310	2.35	.	.
30	Fe	2a	0.000000	0.500000	0.140310	2.35	.	.
31	Fe	2b	0.500000	0.000000	0.849840	1.61	.	.
32	Fe	2b	0.500000	0.500000	0.349840	1.61	.	.

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	2a	2	N	2a	12.54	.
1	N	2a	3	N	2a	3.78	.
1	N	2a	4	N	2a	8.82	.
1	N	2a	5	Co	2a	5.15	.
1	N	2a	6	Co	2a	7.49	.
1	N	2a	7	Co	2b	7.48	.
1	N	2a	8	Co	2b	5.78	.
1	N	2a	9	Co	2a	5.64	.
1	N	2a	10	Co	2a	7.01	.
1	N	2a	11	Co	2b	10.69	.
1	N	2a	12	Co	2b	3.21	.
1	N	2a	13	Co	2a	1.89	.
1	N	2a	14	Co	2a	10.68	.
1	N	2a	15	Co	2a	1.86	.
1	N	2a	16	Co	2a	10.70	.
1	N	2a	17	Fe	2b	10.68	.
1	N	2a	18	Fe	2b	3.22	.
1	N	2a	19	Fe	2b	7.00	.
1	N	2a	20	Fe	2b	6.22	.
1	N	2a	21	Fe	2b	3.93	.
1	N	2a	22	Fe	2b	9.30	.
1	N	2a	23	Fe	2a	12.36	.
1	N	2a	24	Fe	2a	1.84	.
1	N	2a	25	Fe	2a	8.68	.
1	N	2a	26	Fe	2a	4.16	.
1	N	2a	27	Fe	2b	1.84	.
1	N	2a	28	Fe	2b	12.63	.
1	N	2a	29	Fe	2a	8.93	.
1	N	2a	30	Fe	2a	3.94	.
1	N	2a	31	Fe	2b	4.16	.
1	N	2a	32	Fe	2b	9.06	.
2	N	2a	3	N	2a	8.82	.
2	N	2a	4	N	2a	3.78	.
2	N	2a	5	Co	2a	7.49	.
2	N	2a	6	Co	2a	5.15	.
2	N	2a	7	Co	2b	5.78	.
2	N	2a	8	Co	2b	7.48	.
2	N	2a	9	Co	2a	7.01	.
2	N	2a	10	Co	2a	5.64	.
2	N	2a	11	Co	2b	3.21	.
2	N	2a	12	Co	2b	10.69	.
2	N	2a	13	Co	2a	10.68	.
2	N	2a	14	Co	2a	1.89	.
2	N	2a	15	Co	2a	10.70	.
2	N	2a	16	Co	2a	1.86	.
2	N	2a	17	Fe	2b	3.22	.
2	N	2a	18	Fe	2b	10.68	.
2	N	2a	19	Fe	2b	6.22	.
2	N	2a	20	Fe	2b	7.00	.
2	N	2a	21	Fe	2b	9.30	.
2	N	2a	22	Fe	2b	3.93	.
2	N	2a	23	Fe	2a	1.84	.
2	N	2a	24	Fe	2a	12.36	.
2	N	2a	25	Fe	2a	4.16	.
2	N	2a	26	Fe	2a	8.68	.
2	N	2a	27	Fe	2b	12.63	.
2	N	2a	28	Fe	2b	1.84	.
2	N	2a	29	Fe	2a	3.94	.
2	N	2a	30	Fe	2a	8.93	.
2	N	2a	31	Fe	2b	9.06	.
2	N	2a	32	Fe	2b	4.16	.
3	N	2a	4	N	2a	12.54	.
3	N	2a	5	Co	2a	8.93	.
3	N	2a	6	Co	2a	3.94	.
3	N	2a	7	Co	2b	3.93	.
3	N	2a	8	Co	2b	9.30	.
3	N	2a	9	Co	2a	1.86	.
3	N	2a	10	Co	2a	10.70	.
3	N	2a	11	Co	2b	7.00	.
3	N	2a	12	Co	2b	6.22	.
3	N	2a	13	Co	2a	1.89	.
3	N	2a	14	Co	2a	10.68	.
3	N	2a	15	Co	2a	5.64	.
3	N	2a	16	Co	2a	7.01	.
3	N	2a	17	Fe	2b	10.68	.
3	N	2a	18	Fe	2b	3.22	.
3	N	2a	19	Fe	2b	10.69	.
3	N	2a	20	Fe	2b	3.21	.
3	N	2a	21	Fe	2b	7.48	.
3	N	2a	22	Fe	2b	5.78	.
3	N	2a	23	Fe	2a	8.68	.
3	N	2a	24	Fe	2a	4.16	.
3	N	2a	25	Fe	2a	12.36	.
3	N	2a	26	Fe	2a	1.84	.
3	N	2a	27	Fe	2b	4.16	.
3	N	2a	28	Fe	2b	9.06	.
3	N	2a	29	Fe	2a	5.15	.
3	N	2a	30	Fe	2a	7.49	.
3	N	2a	31	Fe	2b	1.84	.
3	N	2a	32	Fe	2b	12.63	.
4	N	2a	5	Co	2a	3.94	.
4	N	2a	6	Co	2a	8.93	.
4	N	2a	7	Co	2b	9.30	.
4	N	2a	8	Co	2b	3.93	.
4	N	2a	9	Co	2a	10.70	.
4	N	2a	10	Co	2a	1.86	.
4	N	2a	11	Co	2b	6.22	.
4	N	2a	12	Co	2b	7.00	.
4	N	2a	13	Co	2a	10.68	.
4	N	2a	14	Co	2a	1.89	.
4	N	2a	15	Co	2a	7.01	.
4	N	2a	16	Co	2a	5.64	.
4	N	2a	17	Fe	2b	3.22	.
4	N	2a	18	Fe	2b	10.68	.
4	N	2a	19	Fe	2b	3.21	.
4	N	2a	20	Fe	2b	10.69	.
4	N	2a	21	Fe	2b	5.78	.
4	N	2a	22	Fe	2b	7.48	.
4	N	2a	23	Fe	2a	4.16	.
4	N	2a	24	Fe	2a	8.68	.
4	N	2a	25	Fe	2a	1.84	.
4	N	2a	26	Fe	2a	12.36	.
4	N	2a	27	Fe	2b	9.06	.
4	N	2a	28	Fe	2b	4.16	.
4	N	2a	29	Fe	2a	7.49	.
4	N	2a	30	Fe	2a	5.15	.
4	N	2a	31	Fe	2b	12.63	.
4	N	2a	32	Fe	2b	1.84	.
5	Co	2a	6	Co	2a	12.54	.
5	Co	2a	7	Co	2b	12.54	.
5	Co	2a	8	Co	2b	2.60	.
5	Co	2a	9	Co	2a	10.79	.
5	Co	2a	10	Co	2a	2.45	.
5	Co	2a	11	Co	2b	9.31	.
5	Co	2a	12	Co	2b	4.18	.
5	Co	2a	13	Co	2a	7.04	.
5	Co	2a	14	Co	2a	5.68	.
5	Co	2a	15	Co	2a	3.29	.
5	Co	2a	16	Co	2a	9.31	.
5	Co	2a	17	Fe	2b	5.68	.
5	Co	2a	18	Fe	2b	7.50	.
5	Co	2a	19	Fe	2b	2.44	.
5	Co	2a	20	Fe	2b	11.11	.
5	Co	2a	21	Fe	2b	2.49	.
5	Co	2a	22	Fe	2b	11.04	.
5	Co	2a	23	Fe	2a	7.21	.
5	Co	2a	24	Fe	2a	5.51	.
5	Co	2a	25	Fe	2a	3.53	.
5	Co	2a	26	Fe	2a	9.07	.
5	Co	2a	27	Fe	2b	5.52	.
5	Co	2a	28	Fe	2b	7.66	.
5	Co	2a	29	Fe	2a	10.74	.
5	Co	2a	30	Fe	2a	2.48	.
5	Co	2a	31	Fe	2b	9.06	.
5	Co	2a	32	Fe	2b	4.39	.
6	Co	2a	7	Co	2b	2.60	.
6	Co	2a	8	Co	2b	12.54	.
6	Co	2a	9	Co	2a	2.45	.
6	Co	2a	10	Co	2a	10.79	.
6	Co	2a	11	Co	2b	4.18	.
6	Co	2a	12	Co	2b	9.31	.
6	Co	2a	13	Co	2a	5.68	.
6	Co	2a	14	Co	2a	7.04	.
6	Co	2a	15	Co	2a	9.31	.
6	Co	2a	16	Co	2a	3.29	.
6	Co	2a	17	Fe	2b	7.50	.
6	Co	2a	18	Fe	2b	5.68	.
6	Co	2a	19	Fe	2b	11.11	.
6	Co	2a	20	Fe	2b	2.44	.
6	Co	2a	21	Fe	2b	11.04	.
6	Co	2a	22	Fe	2b	2.49	.
6	Co	2a	23	Fe	2a	5.51	.
6	Co	2a	24	Fe	2a	7.21	.
6	Co	2a	25	Fe	2a	9.07	.
6	Co	2a	26	Fe	2a	3.53	.
6	Co	2a	27	Fe	2b	7.66	.
6	Co	2a	28	Fe	2b	5.52	.
6	Co	2a	29	Fe	2a	2.48	.
6	Co	2a	30	Fe	2a	10.74	.
6	Co	2a	31	Fe	2b	4.39	.
6	Co	2a	32	Fe	2b	9.06	.
7	Co	2b	8	Co	2b	12.54	.
7	Co	2b	9	Co	2a	2.45	.
7	Co	2b	10	Co	2a	11.11	.
7	Co	2b	11	Co	2b	3.28	.
7	Co	2b	12	Co	2b	9.31	.
7	Co	2b	13	Co	2a	5.67	.
7	Co	2b	14	Co	2a	7.51	.
7	Co	2b	15	Co	2a	9.30	.
7	Co	2b	16	Co	2a	4.20	.
7	Co	2b	17	Fe	2b	7.04	.
7	Co	2b	18	Fe	2b	5.67	.
7	Co	2b	19	Fe	2b	10.81	.
7	Co	2b	20	Fe	2b	2.44	.
7	Co	2b	21	Fe	2b	10.73	.
7	Co	2b	22	Fe	2b	2.49	.
7	Co	2b	23	Fe	2a	5.52	.
7	Co	2b	24	Fe	2a	7.66	.
7	Co	2b	25	Fe	2a	9.08	.
7	Co	2b	26	Fe	2a	4.38	.
7	Co	2b	27	Fe	2b	7.20	.
7	Co	2b	28	Fe	2b	5.52	.
7	Co	2b	29	Fe	2a	2.49	.
7	Co	2b	30	Fe	2a	11.04	.
7	Co	2b	31	Fe	2b	3.53	.
7	Co	2b	32	Fe	2b	9.07	.
8	Co	2b	9	Co	2a	11.11	.
8	Co	2b	10	Co	2a	2.45	.
8	Co	2b	11	Co	2b	9.31	.
8	Co	2b	12	Co	2b	3.28	.
8	Co	2b	13	Co	2a	7.51	.
8	Co	2b	14	Co	2a	5.67	.
8	Co	2b	15	Co	2a	4.20	.
8	Co	2b	16	Co	2a	9.30	.
8	Co	2b	17	Fe	2b	5.67	.
8	Co	2b	18	Fe	2b	7.04	.
8	Co	2b	19	Fe	2b	2.44	.
8	Co	2b	20	Fe	2b	10.81	.
8	Co	2b	21	Fe	2b	2.49	.
8	Co	2b	22	Fe	2b	10.73	.
8	Co	2b	23	Fe	2a	7.66	.
8	Co	2b	24	Fe	2a	5.52	.
8	Co	2b	25	Fe	2a	4.38	.
8	Co	2b	26	Fe	2a	9.08	.
8	Co	2b	27	Fe	2b	5.52	.
8	Co	2b	28	Fe	2b	7.20	.
8	Co	2b	29	Fe	2a	11.04	.
8	Co	2b	30	Fe	2a	2.49	.
8	Co	2b	31	Fe	2b	9.07	.
8	Co	2b	32	Fe	2b	3.53	.
9	Co	2a	10	Co	2a	12.54	.
9	Co	2a	11	Co	2b	5.23	.
9	Co	2a	12	Co	2b	7.95	.
9	Co	2a	13	Co	2a	3.75	.
9	Co	2a	14	Co	2a	8.85	.
9	Co	2a	15	Co	2a	7.50	.
9	Co	2a	16	Co	2a	5.24	.
9	Co	2a	17	Fe	2b	8.85	.
9	Co	2a	18	Fe	2b	4.57	.
9	Co	2a	19	Fe	2b	12.53	.
9	Co	2a	20	Fe	2b	2.60	.
9	Co	2a	21	Fe	2b	9.30	.
9	Co	2a	22	Fe	2b	4.20	.
9	Co	2a	23	Fe	2a	6.81	.
9	Co	2a	24	Fe	2a	5.89	.
9	Co	2a	25	Fe	2a	10.50	.
9	Co	2a	26	Fe	2a	2.65	.
9	Co	2a	27	Fe	2b	5.89	.
9	Co	2a	28	Fe	2b	7.30	.
9	Co	2a	29	Fe	2a	3.28	.
9	Co	2a	30	Fe	2a	9.31	.
9	Co	2a	31	Fe	2b	2.66	.
9	Co	2a	32	Fe	2b	10.81	.
10	Co	2a	11	Co	2b	7.95	.
10	Co	2a	12	Co	2b	5.23	.
10	Co	2a	13	Co	2a	8.85	.
10	Co	2a	14	Co	2a	3.75	.
10	Co	2a	15	Co	2a	5.24	.
10	Co	2a	16	Co	2a	7.50	.
10	Co	2a	17	Fe	2b	4.57	.
10	Co	2a	18	Fe	2b	8.85	.
10	Co	2a	19	Fe	2b	2.60	.
10	Co	2a	20	Fe	2b	12.53	.
10	Co	2a	21	Fe	2b	4.20	.
10	Co	2a	22	Fe	2b	9.30	.
10	Co	2a	23	Fe	2a	5.89	.
10	Co	2a	24	Fe	2a	6.81	.
10	Co	2a	25	Fe	2a	2.65	.
10	Co	2a	26	Fe	2a	10.50	.
10	Co	2a	27	Fe	2b	7.30	.
10	Co	2a	28	Fe	2b	5.89	.
10	Co	2a	29	Fe	2a	9.31	.
10	Co	2a	30	Fe	2a	3.28	.
10	Co	2a	31	Fe	2b	10.81	.
10	Co	2a	32	Fe	2b	2.66	.
11	Co	2b	12	Co	2b	12.54	.
11	Co	2b	13	Co	2a	8.84	.
11	Co	2b	14	Co	2a	4.57	.
11	Co	2b	15	Co	2a	12.53	.
11	Co	2b	16	Co	2a	2.60	.
11	Co	2b	17	Fe	2b	3.76	.
11	Co	2b	18	Fe	2b	8.84	.
11	Co	2b	19	Fe	2b	7.52	.
11	Co	2b	20	Fe	2b	5.22	.
11	Co	2b	21	Fe	2b	10.81	.
11	Co	2b	22	Fe	2b	2.44	.
11	Co	2b	23	Fe	2a	2.66	.
11	Co	2b	24	Fe	2a	10.81	.
11	Co	2b	25	Fe	2a	5.90	.
11	Co	2b	26	Fe	2a	7.28	.
11	Co	2b	27	Fe	2b	10.48	.
11	Co	2b	28	Fe	2b	2.66	.
11	Co	2b	29	Fe	2a	2.44	.
11	Co	2b	30	Fe	2a	11.11	.
11	Co	2b	31	Fe	2b	6.81	.
11	Co	2b	32	Fe	2b	5.89	.
12	Co	2b	13	Co	2a	4.57	.
12	Co	2b	14	Co	2a	8.84	.
12	Co	2b	15	Co	2a	2.60	.
12	Co	2b	16	Co	2a	12.53	.
12	Co	2b	17	Fe	2b	8.84	.
12	Co	2b	18	Fe	2b	3.76	.
12	Co	2b	19	Fe	2b	5.22	.
12	Co	2b	20	Fe	2b	7.52	.
12	Co	2b	21	Fe	2b	2.44	.
12	Co	2b	22	Fe	2b	10.81	.
12	Co	2b	23	Fe	2a	10.81	.
12	Co	2b	24	Fe	2a	2.66	.
12	Co	2b	25	Fe	2a	7.28	.
12	Co	2b	26	Fe	2a	5.90	.
12	Co	2b	27	Fe	2b	2.66	.
12	Co	2b	28	Fe	2b	10.48	.
12	Co	2b	29	Fe	2a	11.11	.
12	Co	2b	30	Fe	2a	2.44	.
12	Co	2b	31	Fe	2b	5.89	.
12	Co	2b	32	Fe	2b	6.81	.
13	Co	2a	14	Co	2a	12.54	.
13	Co	2a	15	Co	2a	3.75	.
13	Co	2a	16	Co	2a	8.85	.
13	Co	2a	17	Fe	2b	12.54	.
13	Co	2a	18	Fe	2b	2.60	.
13	Co	2a	19	Fe	2b	8.84	.
13	Co	2a	20	Fe	2b	4.57	.
13	Co	2a	21	Fe	2b	5.67	.
13	Co	2a	22	Fe	2b	7.51	.
13	Co	2a	23	Fe	2a	10.56	.
13	Co	2a	24	Fe	2a	2.60	.
13	Co	2a	25	Fe	2a	10.56	.
13	Co	2a	26	Fe	2a	2.60	.
13	Co	2a	27	Fe	2b	2.60	.
13	Co	2a	28	Fe	2b	10.88	.
13	Co	2a	29	Fe	2a	7.04	.
13	Co	2a	30	Fe	2a	5.68	.
13	Co	2a	31	Fe	2b	2.60	.
13	Co	2a	32	Fe	2b	10.89	.
14	Co	2a	15	Co	2a	8.85	.
14	Co	2a	16	Co	2a	3.75	.
14	Co	2a	17	Fe	2b	2.60	.
14	Co	2a	18	Fe	2b	12.54	.
14	Co	2a	19	Fe	2b	4.57	.
14	Co	2a	20	Fe	2b	8.84	.
14	Co	2a	21	Fe	2b	7.51	.
14	Co	2a	22	Fe	2b	5.67	.
14	Co	2a	23	Fe	2a	2.60	.
14	Co	2a	24	Fe	2a	10.56	.
14	Co	2a	25	Fe	2a	2.60	.
14	Co	2a	26	Fe	2a	10.56	.
14	Co	2a	27	Fe	2b	10.88	.
14	Co	2a	28	Fe	2b	2.60	.
14	Co	2a	29	Fe	2a	5.68	.
14	Co	2a	30	Fe	2a	7.04	.
14	Co	2a	31	Fe	2b	10.89	.
14	Co	2a	32	Fe	2b	2.60	.
15	Co	2a	16	Co	2a	12.54	.
15	Co	2a	17	Fe	2b	8.85	.
15	Co	2a	18	Fe	2b	4.57	.
15	Co	2a	19	Fe	2b	5.23	.
15	Co	2a	20	Fe	2b	7.95	.
15	Co	2a	21	Fe	2b	2.45	.
15	Co	2a	22	Fe	2b	11.11	.
15	Co	2a	23	Fe	2a	10.50	.
15	Co	2a	24	Fe	2a	2.65	.
15	Co	2a	25	Fe	2a	6.81	.
15	Co	2a	26	Fe	2a	5.89	.
15	Co	2a	27	Fe	2b	2.66	.
15	Co	2a	28	Fe	2b	10.81	.
15	Co	2a	29	Fe	2a	10.79	.
15	Co	2a	30	Fe	2a	2.45	.
15	Co	2a	31	Fe	2b	5.88	.
15	Co	2a	32	Fe	2b	7.30	.
16	Co	2a	17	Fe	2b	4.57	.
16	Co	2a	18	Fe	2b	8.85	.
16	Co	2a	19	Fe	2b	7.95	.
16	Co	2a	20	Fe	2b	5.23	.
16	Co	2a	21	Fe	2b	11.11	.
16	Co	2a	22	Fe	2b	2.45	.
16	Co	2a	23	Fe	2a	2.65	.
16	Co	2a	24	Fe	2a	10.50	.
16	Co	2a	25	Fe	2a	5.89	.
16	Co	2a	26	Fe	2a	6.81	.
16	Co	2a	27	Fe	2b	10.81	.
16	Co	2a	28	Fe	2b	2.66	.
16	Co	2a	29	Fe	2a	2.45	.
16	Co	2a	30	Fe	2a	10.79	.
16	Co	2a	31	Fe	2b	7.30	.
16	Co	2a	32	Fe	2b	5.88	.
17	Fe	2b	18	Fe	2b	12.54	.
17	Fe	2b	19	Fe	2b	3.76	.
17	Fe	2b	20	Fe	2b	8.84	.
17	Fe	2b	21	Fe	2b	7.04	.
17	Fe	2b	22	Fe	2b	5.67	.
17	Fe	2b	23	Fe	2a	2.60	.
17	Fe	2b	24	Fe	2a	10.88	.
17	Fe	2b	25	Fe	2a	2.60	.
17	Fe	2b	26	Fe	2a	10.88	.
17	Fe	2b	27	Fe	2b	10.57	.
17	Fe	2b	28	Fe	2b	2.60	.
17	Fe	2b	29	Fe	2a	5.68	.
17	Fe	2b	30	Fe	2a	7.50	.
17	Fe	2b	31	Fe	2b	10.57	.
17	Fe	2b	32	Fe	2b	2.60	.
18	Fe	2b	19	Fe	2b	8.84	.
18	Fe	2b	20	Fe	2b	3.76	.
18	Fe	2b	21	Fe	2b	5.67	.
18	Fe	2b	22	Fe	2b	7.04	.
18	Fe	2b	23	Fe	2a	10.88	.
18	Fe	2b	24	Fe	2a	2.60	.
18	Fe	2b	25	Fe	2a	10.88	.
18	Fe	2b	26	Fe	2a	2.60	.
18	Fe	2b	27	Fe	2b	2.60	.
18	Fe	2b	28	Fe	2b	10.57	.
18	Fe	2b	29	Fe	2a	7.50	.
18	Fe	2b	30	Fe	2a	5.68	.
18	Fe	2b	31	Fe	2b	2.60	.
18	Fe	2b	32	Fe	2b	10.57	.
19	Fe	2b	20	Fe	2b	12.54	.
19	Fe	2b	21	Fe	2b	3.28	.
19	Fe	2b	22	Fe	2b	9.31	.
19	Fe	2b	23	Fe	2a	5.90	.
19	Fe	2b	24	Fe	2a	7.28	.
19	Fe	2b	25	Fe	2a	2.66	.
19	Fe	2b	26	Fe	2a	10.81	.
19	Fe	2b	27	Fe	2b	6.81	.
19	Fe	2b	28	Fe	2b	5.89	.
19	Fe	2b	29	Fe	2a	9.31	.
19	Fe	2b	30	Fe	2a	4.18	.
19	Fe	2b	31	Fe	2b	10.48	.
19	Fe	2b	32	Fe	2b	2.66	.
20	Fe	2b	21	Fe	2b	9.31	.
20	Fe	2b	22	Fe	2b	3.28	.
20	Fe	2b	23	Fe	2a	7.28	.
20	Fe	2b	24	Fe	2a	5.90	.
20	Fe	2b	25	Fe	2a	10.81	.
20	Fe	2b	26	Fe	2a	2.66	.
20	Fe	2b	27	Fe	2b	5.89	.
20	Fe	2b	28	Fe	2b	6.81	.
20	Fe	2b	29	Fe	2a	4.18	.
20	Fe	2b	30	Fe	2a	9.31	.
20	Fe	2b	31	Fe	2b	2.66	.
20	Fe	2b	32	Fe	2b	10.48	.
21	Fe	2b	22	Fe	2b	12.54	.
21	Fe	2b	23	Fe	2a	9.08	.
21	Fe	2b	24	Fe	2a	4.38	.
21	Fe	2b	25	Fe	2a	5.52	.
21	Fe	2b	26	Fe	2a	7.66	.
21	Fe	2b	27	Fe	2b	3.52	.
21	Fe	2b	28	Fe	2b	9.07	.
21	Fe	2b	29	Fe	2a	12.54	.
21	Fe	2b	30	Fe	2a	2.60	.
21	Fe	2b	31	Fe	2b	7.20	.
21	Fe	2b	32	Fe	2b	5.52	.
22	Fe	2b	23	Fe	2a	4.38	.
22	Fe	2b	24	Fe	2a	9.08	.
22	Fe	2b	25	Fe	2a	7.66	.
22	Fe	2b	26	Fe	2a	5.52	.
22	Fe	2b	27	Fe	2b	9.07	.
22	Fe	2b	28	Fe	2b	3.52	.
22	Fe	2b	29	Fe	2a	2.60	.
22	Fe	2b	30	Fe	2a	12.54	.
22	Fe	2b	31	Fe	2b	5.52	.
22	Fe	2b	32	Fe	2b	7.20	.
23	Fe	2a	24	Fe	2a	12.54	.
23	Fe	2a	25	Fe	2a	3.68	.
23	Fe	2a	26	Fe	2a	8.91	.
23	Fe	2a	27	Fe	2b	12.54	.
23	Fe	2a	28	Fe	2b	2.60	.
23	Fe	2a	29	Fe	2a	3.53	.
23	Fe	2a	30	Fe	2a	9.07	.
23	Fe	2a	31	Fe	2b	8.92	.
23	Fe	2a	32	Fe	2b	4.51	.
24	Fe	2a	25	Fe	2a	8.91	.
24	Fe	2a	26	Fe	2a	3.68	.
24	Fe	2a	27	Fe	2b	2.60	.
24	Fe	2a	28	Fe	2b	12.54	.
24	Fe	2a	29	Fe	2a	9.07	.
24	Fe	2a	30	Fe	2a	3.53	.
24	Fe	2a	31	Fe	2b	4.51	.
24	Fe	2a	32	Fe	2b	8.92	.
25	Fe	2a	26	Fe	2a	12.54	.
25	Fe	2a	27	Fe	2b	8.92	.
25	Fe	2a	28	Fe	2b	4.51	.
25	Fe	2a	29	Fe	2a	7.21	.
25	Fe	2a	30	Fe	2a	5.51	.
25	Fe	2a	31	Fe	2b	12.54	.
25	Fe	2a	32	Fe	2b	2.60	.
26	Fe	2a	27	Fe	2b	4.51	.
26	Fe	2a	28	Fe	2b	8.92	.
26	Fe	2a	29	Fe	2a	5.51	.
26	Fe	2a	30	Fe	2a	7.21	.
26	Fe	2a	31	Fe	2b	2.60	.
26	Fe	2a	32	Fe	2b	12.54	.
27	Fe	2b	28	Fe	2b	12.54	.
27	Fe	2b	29	Fe	2a	9.06	.
27	Fe	2b	30	Fe	2a	4.39	.
27	Fe	2b	31	Fe	2b	3.68	.
27	Fe	2b	32	Fe	2b	8.92	.
28	Fe	2b	29	Fe	2a	4.39	.
28	Fe	2b	30	Fe	2a	9.06	.
28	Fe	2b	31	Fe	2b	8.92	.
28	Fe	2b	32	Fe	2b	3.68	.
29	Fe	2a	30	Fe	2a	12.54	.
29	Fe	2a	31	Fe	2b	5.52	.
29	Fe	2a	32	Fe	2b	7.66	.
30	Fe	2a	31	Fe	2b	7.66	.
30	Fe	2a	32	Fe	2b	5.52	.
31	Fe	2b	32	Fe	2b	12.54	.

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) = (18, 18, 2) 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:

Fe4Co3N

ID:

MMD-368

Explore database:

Compounds with the same formula: Fe4Co3N (7 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe4Co3N

The number of formula units per unit cell

4

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

16

Structure search

AGA search

Lattice parameters:

a (Å)

3.6810

b (Å)

3.6790

c (Å)

24.8147

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

336.051

Density (g/cm3)

8.187

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

3.9 meV/atom

Formation energy above hull

88.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe4Co3N

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

52.69 μB/cell

Averaged magnetic moment

1.65 μB/atom

Magnetic polarization, Js = μ0Ms

1.83 T (= 1456.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.96 MJ/m3 (= 4.10 meV/cell)

Magnetic anisotropy constant, Kb-c

1.87 MJ/m3 (= 3.93 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.08 MJ/m3 (= -0.17 meV/cell)

Fe₄Co₃N

Compounds with the same formula: Fe₄Co₃N (7 entries found)

Fe₄Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Co₃N

52.69 μ_B/cell

1.65 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.83 T (= 1456.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.96 MJ/m³ (= 4.10 meV/cell)

Magnetic anisotropy constant, K^b-c

1.87 MJ/m³ (= 3.93 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.08 MJ/m³ (= -0.17 meV/cell)