NovoMag Database

Material:

Fe₃Co₄N

ID:

MMD-67

Explore database:

Compounds with the same formula: Fe₃Co₄N (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	Fe₃Co₄N
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)	3.7396
b (Å)	3.7003
c (Å)	24.7131
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	341.978
Density (g/cm³)	8.105

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-5.3 meV/atom
Formation energy above hull	62.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₃Co₄N	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	52.09 μ_B/cell
Averaged magnetic moment	1.63 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.78 T (= 1416.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.89 MJ/m³ (= 4.03 meV/cell)
Magnetic anisotropy constant, K^b-c	1.78 MJ/m³ (= 3.80 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.11 MJ/m³ (= -0.23 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.87

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	0.847410	0.04	.	.
4	N	2a	0.000000	0.500000	0.347410	0.04	.	.
5	Co	2a	0.000000	0.000000	0.640150	1.66	.	.
6	Co	2a	0.000000	0.500000	0.140150	1.66	.	.
7	Co	2b	0.500000	0.000000	0.573470	1.74	.	.
8	Co	2b	0.500000	0.500000	0.073470	1.74	.	.
9	Co	2b	0.500000	0.000000	0.706300	1.64	.	.
10	Co	2b	0.500000	0.500000	0.206300	1.64	.	.
11	Co	2a	0.000000	0.000000	0.349010	1.08	.	.
12	Co	2a	0.000000	0.500000	0.849010	1.08	.	.
13	Co	2a	0.000000	0.000000	0.075770	1.29	.	.
14	Co	2a	0.000000	0.500000	0.575770	1.29	.	.
15	Co	2a	0.000000	0.000000	0.923450	1.21	.	.
16	Co	2a	0.000000	0.500000	0.423450	1.21	.	.
17	Co	2a	0.000000	0.000000	0.205900	1.61	.	.
18	Co	2a	0.000000	0.500000	0.705900	1.61	.	.
19	Co	2a	0.000000	0.000000	0.772700	1.26	.	.
20	Co	2a	0.000000	0.500000	0.272700	1.26	.	.
21	Fe	2b	0.500000	0.000000	0.424110	2.71	.	.
22	Fe	2b	0.500000	0.500000	0.924110	2.71	.	.
23	Fe	2a	0.000000	0.000000	0.499930	1.81	.	.
24	Fe	2a	0.000000	0.500000	0.999930	1.81	.	.
25	Fe	2b	0.500000	0.000000	0.140320	2.41	.	.
26	Fe	2b	0.500000	0.500000	0.640320	2.41	.	.
27	Fe	2b	0.500000	0.000000	0.849340	1.85	.	.
28	Fe	2b	0.500000	0.500000	0.349340	1.85	.	.
29	Fe	2b	0.500000	0.000000	0.272130	2.59	.	.
30	Fe	2b	0.500000	0.500000	0.772130	2.59	.	.
31	Fe	2b	0.500000	0.000000	0.000670	1.91	.	.
32	Fe	2b	0.500000	0.500000	0.500670	1.91	.	.

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	12.49	.
1	N	2a	3	N	2a	3.77	.
1	N	2a	4	N	2a	8.78	.
1	N	2a	5	Co	2a	8.89	.
1	N	2a	6	Co	2a	3.93	.
1	N	2a	7	Co	2b	10.71	.
1	N	2a	8	Co	2b	3.20	.
1	N	2a	9	Co	2b	7.50	.
1	N	2a	10	Co	2b	5.74	.
1	N	2a	11	Co	2a	8.63	.
1	N	2a	12	Co	2a	4.16	.
1	N	2a	13	Co	2a	1.87	.
1	N	2a	14	Co	2a	10.65	.
1	N	2a	15	Co	2a	1.89	.
1	N	2a	16	Co	2a	10.63	.
1	N	2a	17	Co	2a	5.09	.
1	N	2a	18	Co	2a	7.50	.
1	N	2a	19	Co	2a	5.62	.
1	N	2a	20	Co	2a	6.99	.
1	N	2a	21	Fe	2b	10.65	.
1	N	2a	22	Fe	2b	3.23	.
1	N	2a	23	Fe	2a	12.35	.
1	N	2a	24	Fe	2a	1.85	.
1	N	2a	25	Fe	2b	3.94	.
1	N	2a	26	Fe	2b	9.27	.
1	N	2a	27	Fe	2b	4.17	.
1	N	2a	28	Fe	2b	9.03	.
1	N	2a	29	Fe	2b	6.98	.
1	N	2a	30	Fe	2b	6.22	.
1	N	2a	31	Fe	2b	1.87	.
1	N	2a	32	Fe	2b	12.62	.
2	N	2a	3	N	2a	8.78	.
2	N	2a	4	N	2a	3.77	.
2	N	2a	5	Co	2a	3.93	.
2	N	2a	6	Co	2a	8.89	.
2	N	2a	7	Co	2b	3.20	.
2	N	2a	8	Co	2b	10.71	.
2	N	2a	9	Co	2b	5.74	.
2	N	2a	10	Co	2b	7.50	.
2	N	2a	11	Co	2a	4.16	.
2	N	2a	12	Co	2a	8.63	.
2	N	2a	13	Co	2a	10.65	.
2	N	2a	14	Co	2a	1.87	.
2	N	2a	15	Co	2a	10.63	.
2	N	2a	16	Co	2a	1.89	.
2	N	2a	17	Co	2a	7.50	.
2	N	2a	18	Co	2a	5.09	.
2	N	2a	19	Co	2a	6.99	.
2	N	2a	20	Co	2a	5.62	.
2	N	2a	21	Fe	2b	3.23	.
2	N	2a	22	Fe	2b	10.65	.
2	N	2a	23	Fe	2a	1.85	.
2	N	2a	24	Fe	2a	12.35	.
2	N	2a	25	Fe	2b	9.27	.
2	N	2a	26	Fe	2b	3.94	.
2	N	2a	27	Fe	2b	9.03	.
2	N	2a	28	Fe	2b	4.17	.
2	N	2a	29	Fe	2b	6.22	.
2	N	2a	30	Fe	2b	6.98	.
2	N	2a	31	Fe	2b	12.62	.
2	N	2a	32	Fe	2b	1.87	.
3	N	2a	4	N	2a	12.49	.
3	N	2a	5	Co	2a	5.12	.
3	N	2a	6	Co	2a	7.47	.
3	N	2a	7	Co	2b	7.02	.
3	N	2a	8	Co	2b	6.17	.
3	N	2a	9	Co	2b	3.96	.
3	N	2a	10	Co	2b	9.25	.
3	N	2a	11	Co	2a	12.32	.
3	N	2a	12	Co	2a	1.85	.
3	N	2a	13	Co	2a	5.64	.
3	N	2a	14	Co	2a	6.96	.
3	N	2a	15	Co	2a	1.88	.
3	N	2a	16	Co	2a	10.64	.
3	N	2a	17	Co	2a	8.86	.
3	N	2a	18	Co	2a	3.96	.
3	N	2a	19	Co	2a	1.85	.
3	N	2a	20	Co	2a	10.67	.
3	N	2a	21	Fe	2b	10.63	.
3	N	2a	22	Fe	2b	3.24	.
3	N	2a	23	Fe	2a	8.59	.
3	N	2a	24	Fe	2a	4.20	.
3	N	2a	25	Fe	2b	7.48	.
3	N	2a	26	Fe	2b	5.75	.
3	N	2a	27	Fe	2b	1.87	.
3	N	2a	28	Fe	2b	12.59	.
3	N	2a	29	Fe	2b	10.66	.
3	N	2a	30	Fe	2b	3.22	.
3	N	2a	31	Fe	2b	4.22	.
3	N	2a	32	Fe	2b	8.96	.
4	N	2a	5	Co	2a	7.47	.
4	N	2a	6	Co	2a	5.12	.
4	N	2a	7	Co	2b	6.17	.
4	N	2a	8	Co	2b	7.02	.
4	N	2a	9	Co	2b	9.25	.
4	N	2a	10	Co	2b	3.96	.
4	N	2a	11	Co	2a	1.85	.
4	N	2a	12	Co	2a	12.32	.
4	N	2a	13	Co	2a	6.96	.
4	N	2a	14	Co	2a	5.64	.
4	N	2a	15	Co	2a	10.64	.
4	N	2a	16	Co	2a	1.88	.
4	N	2a	17	Co	2a	3.96	.
4	N	2a	18	Co	2a	8.86	.
4	N	2a	19	Co	2a	10.67	.
4	N	2a	20	Co	2a	1.85	.
4	N	2a	21	Fe	2b	3.24	.
4	N	2a	22	Fe	2b	10.63	.
4	N	2a	23	Fe	2a	4.20	.
4	N	2a	24	Fe	2a	8.59	.
4	N	2a	25	Fe	2b	5.75	.
4	N	2a	26	Fe	2b	7.48	.
4	N	2a	27	Fe	2b	12.59	.
4	N	2a	28	Fe	2b	1.87	.
4	N	2a	29	Fe	2b	3.22	.
4	N	2a	30	Fe	2b	10.66	.
4	N	2a	31	Fe	2b	8.96	.
4	N	2a	32	Fe	2b	4.22	.
5	Co	2a	6	Co	2a	12.49	.
5	Co	2a	7	Co	2b	2.49	.
5	Co	2a	8	Co	2b	11.03	.
5	Co	2a	9	Co	2b	2.48	.
5	Co	2a	10	Co	2b	11.04	.
5	Co	2a	11	Co	2a	7.19	.
5	Co	2a	12	Co	2a	5.48	.
5	Co	2a	13	Co	2a	10.77	.
5	Co	2a	14	Co	2a	2.44	.
5	Co	2a	15	Co	2a	7.00	.
5	Co	2a	16	Co	2a	5.67	.
5	Co	2a	17	Co	2a	10.73	.
5	Co	2a	18	Co	2a	2.46	.
5	Co	2a	19	Co	2a	3.28	.
5	Co	2a	20	Co	2a	9.27	.
5	Co	2a	21	Fe	2b	5.66	.
5	Co	2a	22	Fe	2b	7.49	.
5	Co	2a	23	Fe	2a	3.47	.
5	Co	2a	24	Fe	2a	9.08	.
5	Co	2a	25	Fe	2b	12.49	.
5	Co	2a	26	Fe	2b	2.63	.
5	Co	2a	27	Fe	2b	5.50	.
5	Co	2a	28	Fe	2b	7.65	.
5	Co	2a	29	Fe	2b	9.29	.
5	Co	2a	30	Fe	2b	4.19	.
5	Co	2a	31	Fe	2b	9.10	.
5	Co	2a	32	Fe	2b	4.34	.
6	Co	2a	7	Co	2b	11.03	.
6	Co	2a	8	Co	2b	2.49	.
6	Co	2a	9	Co	2b	11.04	.
6	Co	2a	10	Co	2b	2.48	.
6	Co	2a	11	Co	2a	5.48	.
6	Co	2a	12	Co	2a	7.19	.
6	Co	2a	13	Co	2a	2.44	.
6	Co	2a	14	Co	2a	10.77	.
6	Co	2a	15	Co	2a	5.67	.
6	Co	2a	16	Co	2a	7.00	.
6	Co	2a	17	Co	2a	2.46	.
6	Co	2a	18	Co	2a	10.73	.
6	Co	2a	19	Co	2a	9.27	.
6	Co	2a	20	Co	2a	3.28	.
6	Co	2a	21	Fe	2b	7.49	.
6	Co	2a	22	Fe	2b	5.66	.
6	Co	2a	23	Fe	2a	9.08	.
6	Co	2a	24	Fe	2a	3.47	.
6	Co	2a	25	Fe	2b	2.63	.
6	Co	2a	26	Fe	2b	12.49	.
6	Co	2a	27	Fe	2b	7.65	.
6	Co	2a	28	Fe	2b	5.50	.
6	Co	2a	29	Fe	2b	4.19	.
6	Co	2a	30	Fe	2b	9.29	.
6	Co	2a	31	Fe	2b	4.34	.
6	Co	2a	32	Fe	2b	9.10	.
7	Co	2b	8	Co	2b	12.49	.
7	Co	2b	9	Co	2b	3.28	.
7	Co	2b	10	Co	2b	9.26	.
7	Co	2b	11	Co	2a	5.85	.
7	Co	2b	12	Co	2a	7.30	.
7	Co	2b	13	Co	2a	12.44	.
7	Co	2b	14	Co	2a	2.63	.
7	Co	2b	15	Co	2a	8.85	.
7	Co	2b	16	Co	2a	4.55	.
7	Co	2b	17	Co	2a	9.27	.
7	Co	2b	18	Co	2a	4.20	.
7	Co	2b	19	Co	2a	5.27	.
7	Co	2b	20	Co	2a	7.88	.
7	Co	2b	21	Fe	2b	3.69	.
7	Co	2b	22	Fe	2b	8.86	.
7	Co	2b	23	Fe	2a	2.61	.
7	Co	2b	24	Fe	2a	10.86	.
7	Co	2b	25	Fe	2b	10.70	.
7	Co	2b	26	Fe	2b	2.48	.
7	Co	2b	27	Fe	2b	6.82	.
7	Co	2b	28	Fe	2b	5.84	.
7	Co	2b	29	Fe	2b	7.45	.
7	Co	2b	30	Fe	2b	5.25	.
7	Co	2b	31	Fe	2b	10.56	.
7	Co	2b	32	Fe	2b	2.58	.
8	Co	2b	9	Co	2b	9.26	.
8	Co	2b	10	Co	2b	3.28	.
8	Co	2b	11	Co	2a	7.30	.
8	Co	2b	12	Co	2a	5.85	.
8	Co	2b	13	Co	2a	2.63	.
8	Co	2b	14	Co	2a	12.44	.
8	Co	2b	15	Co	2a	4.55	.
8	Co	2b	16	Co	2a	8.85	.
8	Co	2b	17	Co	2a	4.20	.
8	Co	2b	18	Co	2a	9.27	.
8	Co	2b	19	Co	2a	7.88	.
8	Co	2b	20	Co	2a	5.27	.
8	Co	2b	21	Fe	2b	8.86	.
8	Co	2b	22	Fe	2b	3.69	.
8	Co	2b	23	Fe	2a	10.86	.
8	Co	2b	24	Fe	2a	2.61	.
8	Co	2b	25	Fe	2b	2.48	.
8	Co	2b	26	Fe	2b	10.70	.
8	Co	2b	27	Fe	2b	5.84	.
8	Co	2b	28	Fe	2b	6.82	.
8	Co	2b	29	Fe	2b	5.25	.
8	Co	2b	30	Fe	2b	7.45	.
8	Co	2b	31	Fe	2b	2.58	.
8	Co	2b	32	Fe	2b	10.56	.
9	Co	2b	10	Co	2b	12.49	.
9	Co	2b	11	Co	2a	9.03	.
9	Co	2b	12	Co	2a	4.40	.
9	Co	2b	13	Co	2a	9.32	.
9	Co	2b	14	Co	2a	4.16	.
9	Co	2b	15	Co	2a	5.68	.
9	Co	2b	16	Co	2a	7.47	.
9	Co	2b	17	Co	2a	12.49	.
9	Co	2b	18	Co	2a	2.63	.
9	Co	2b	19	Co	2a	2.49	.
9	Co	2b	20	Co	2a	11.03	.
9	Co	2b	21	Fe	2b	6.97	.
9	Co	2b	22	Fe	2b	5.69	.
9	Co	2b	23	Fe	2a	5.43	.
9	Co	2b	24	Fe	2a	7.72	.
9	Co	2b	25	Fe	2b	10.73	.
9	Co	2b	26	Fe	2b	2.47	.
9	Co	2b	27	Fe	2b	3.53	.
9	Co	2b	28	Fe	2b	9.01	.
9	Co	2b	29	Fe	2b	10.73	.
9	Co	2b	30	Fe	2b	2.46	.
9	Co	2b	31	Fe	2b	7.27	.
9	Co	2b	32	Fe	2b	5.41	.
10	Co	2b	11	Co	2a	4.40	.
10	Co	2b	12	Co	2a	9.03	.
10	Co	2b	13	Co	2a	4.16	.
10	Co	2b	14	Co	2a	9.32	.
10	Co	2b	15	Co	2a	7.47	.
10	Co	2b	16	Co	2a	5.68	.
10	Co	2b	17	Co	2a	2.63	.
10	Co	2b	18	Co	2a	12.49	.
10	Co	2b	19	Co	2a	11.03	.
10	Co	2b	20	Co	2a	2.49	.
10	Co	2b	21	Fe	2b	5.69	.
10	Co	2b	22	Fe	2b	6.97	.
10	Co	2b	23	Fe	2a	7.72	.
10	Co	2b	24	Fe	2a	5.43	.
10	Co	2b	25	Fe	2b	2.47	.
10	Co	2b	26	Fe	2b	10.73	.
10	Co	2b	27	Fe	2b	9.01	.
10	Co	2b	28	Fe	2b	3.53	.
10	Co	2b	29	Fe	2b	2.46	.
10	Co	2b	30	Fe	2b	10.73	.
10	Co	2b	31	Fe	2b	5.41	.
10	Co	2b	32	Fe	2b	7.27	.
11	Co	2a	12	Co	2a	12.49	.
11	Co	2a	13	Co	2a	6.75	.
11	Co	2a	14	Co	2a	5.90	.
11	Co	2a	15	Co	2a	10.52	.
11	Co	2a	16	Co	2a	2.61	.
11	Co	2a	17	Co	2a	3.54	.
11	Co	2a	18	Co	2a	9.01	.
11	Co	2a	19	Co	2a	10.47	.
11	Co	2a	20	Co	2a	2.64	.
11	Co	2a	21	Fe	2b	2.63	.
11	Co	2a	22	Fe	2b	10.83	.
11	Co	2a	23	Fe	2a	3.73	.
11	Co	2a	24	Fe	2a	8.82	.
11	Co	2a	25	Fe	2b	5.49	.
11	Co	2a	26	Fe	2b	7.66	.
11	Co	2a	27	Fe	2b	12.49	.
11	Co	2a	28	Fe	2b	2.63	.
11	Co	2a	29	Fe	2b	2.67	.
11	Co	2a	30	Fe	2b	10.78	.
11	Co	2a	31	Fe	2b	8.81	.
11	Co	2a	32	Fe	2b	4.58	.
12	Co	2a	13	Co	2a	5.90	.
12	Co	2a	14	Co	2a	6.75	.
12	Co	2a	15	Co	2a	2.61	.
12	Co	2a	16	Co	2a	10.52	.
12	Co	2a	17	Co	2a	9.01	.
12	Co	2a	18	Co	2a	3.54	.
12	Co	2a	19	Co	2a	2.64	.
12	Co	2a	20	Co	2a	10.47	.
12	Co	2a	21	Fe	2b	10.83	.
12	Co	2a	22	Fe	2b	2.63	.
12	Co	2a	23	Fe	2a	8.82	.
12	Co	2a	24	Fe	2a	3.73	.
12	Co	2a	25	Fe	2b	7.66	.
12	Co	2a	26	Fe	2b	5.49	.
12	Co	2a	27	Fe	2b	2.63	.
12	Co	2a	28	Fe	2b	12.49	.
12	Co	2a	29	Fe	2b	10.78	.
12	Co	2a	30	Fe	2b	2.67	.
12	Co	2a	31	Fe	2b	4.58	.
12	Co	2a	32	Fe	2b	8.81	.
13	Co	2a	14	Co	2a	12.49	.
13	Co	2a	15	Co	2a	3.76	.
13	Co	2a	16	Co	2a	8.79	.
13	Co	2a	17	Co	2a	3.22	.
13	Co	2a	18	Co	2a	9.33	.
13	Co	2a	19	Co	2a	7.49	.
13	Co	2a	20	Co	2a	5.21	.
13	Co	2a	21	Fe	2b	8.81	.
13	Co	2a	22	Fe	2b	4.58	.
13	Co	2a	23	Fe	2a	10.48	.
13	Co	2a	24	Fe	2a	2.63	.
13	Co	2a	25	Fe	2b	2.46	.
13	Co	2a	26	Fe	2b	11.08	.
13	Co	2a	27	Fe	2b	5.90	.
13	Co	2a	28	Fe	2b	7.25	.
13	Co	2a	29	Fe	2b	5.20	.
13	Co	2a	30	Fe	2b	7.95	.
13	Co	2a	31	Fe	2b	2.63	.
13	Co	2a	32	Fe	2b	10.83	.
14	Co	2a	15	Co	2a	8.79	.
14	Co	2a	16	Co	2a	3.76	.
14	Co	2a	17	Co	2a	9.33	.
14	Co	2a	18	Co	2a	3.22	.
14	Co	2a	19	Co	2a	5.21	.
14	Co	2a	20	Co	2a	7.49	.
14	Co	2a	21	Fe	2b	4.58	.
14	Co	2a	22	Fe	2b	8.81	.
14	Co	2a	23	Fe	2a	2.63	.
14	Co	2a	24	Fe	2a	10.48	.
14	Co	2a	25	Fe	2b	11.08	.
14	Co	2a	26	Fe	2b	2.46	.
14	Co	2a	27	Fe	2b	7.25	.
14	Co	2a	28	Fe	2b	5.90	.
14	Co	2a	29	Fe	2b	7.95	.
14	Co	2a	30	Fe	2b	5.20	.
14	Co	2a	31	Fe	2b	10.83	.
14	Co	2a	32	Fe	2b	2.63	.
15	Co	2a	16	Co	2a	12.49	.
15	Co	2a	17	Co	2a	6.98	.
15	Co	2a	18	Co	2a	5.69	.
15	Co	2a	19	Co	2a	3.73	.
15	Co	2a	20	Co	2a	8.83	.
15	Co	2a	21	Fe	2b	12.48	.
15	Co	2a	22	Fe	2b	2.63	.
15	Co	2a	23	Fe	2a	10.47	.
15	Co	2a	24	Fe	2a	2.64	.
15	Co	2a	25	Fe	2b	5.68	.
15	Co	2a	26	Fe	2b	7.48	.
15	Co	2a	27	Fe	2b	2.62	.
15	Co	2a	28	Fe	2b	10.85	.
15	Co	2a	29	Fe	2b	8.82	.
15	Co	2a	30	Fe	2b	4.57	.
15	Co	2a	31	Fe	2b	2.67	.
15	Co	2a	32	Fe	2b	10.77	.
16	Co	2a	17	Co	2a	5.69	.
16	Co	2a	18	Co	2a	6.98	.
16	Co	2a	19	Co	2a	8.83	.
16	Co	2a	20	Co	2a	3.73	.
16	Co	2a	21	Fe	2b	2.63	.
16	Co	2a	22	Fe	2b	12.48	.
16	Co	2a	23	Fe	2a	2.64	.
16	Co	2a	24	Fe	2a	10.47	.
16	Co	2a	25	Fe	2b	7.48	.
16	Co	2a	26	Fe	2b	5.68	.
16	Co	2a	27	Fe	2b	10.85	.
16	Co	2a	28	Fe	2b	2.62	.
16	Co	2a	29	Fe	2b	4.57	.
16	Co	2a	30	Fe	2b	8.82	.
16	Co	2a	31	Fe	2b	10.77	.
16	Co	2a	32	Fe	2b	2.67	.
17	Co	2a	18	Co	2a	12.49	.
17	Co	2a	19	Co	2a	10.71	.
17	Co	2a	20	Co	2a	2.48	.
17	Co	2a	21	Fe	2b	5.71	.
17	Co	2a	22	Fe	2b	7.44	.
17	Co	2a	23	Fe	2a	7.27	.
17	Co	2a	24	Fe	2a	5.42	.
17	Co	2a	25	Fe	2b	2.47	.
17	Co	2a	26	Fe	2b	11.05	.
17	Co	2a	27	Fe	2b	9.01	.
17	Co	2a	28	Fe	2b	4.41	.
17	Co	2a	29	Fe	2b	2.48	.
17	Co	2a	30	Fe	2b	11.04	.
17	Co	2a	31	Fe	2b	5.41	.
17	Co	2a	32	Fe	2b	7.75	.
18	Co	2a	19	Co	2a	2.48	.
18	Co	2a	20	Co	2a	10.71	.
18	Co	2a	21	Fe	2b	7.44	.
18	Co	2a	22	Fe	2b	5.71	.
18	Co	2a	23	Fe	2a	5.42	.
18	Co	2a	24	Fe	2a	7.27	.
18	Co	2a	25	Fe	2b	11.05	.
18	Co	2a	26	Fe	2b	2.47	.
18	Co	2a	27	Fe	2b	4.41	.
18	Co	2a	28	Fe	2b	9.01	.
18	Co	2a	29	Fe	2b	11.04	.
18	Co	2a	30	Fe	2b	2.48	.
18	Co	2a	31	Fe	2b	7.75	.
18	Co	2a	32	Fe	2b	5.41	.
19	Co	2a	20	Co	2a	12.49	.
19	Co	2a	21	Fe	2b	8.82	.
19	Co	2a	22	Fe	2b	4.57	.
19	Co	2a	23	Fe	2a	6.74	.
19	Co	2a	24	Fe	2a	5.91	.
19	Co	2a	25	Fe	2b	9.28	.
19	Co	2a	26	Fe	2b	4.20	.
19	Co	2a	27	Fe	2b	2.66	.
19	Co	2a	28	Fe	2b	10.79	.
19	Co	2a	29	Fe	2b	12.48	.
19	Co	2a	30	Fe	2b	2.63	.
19	Co	2a	31	Fe	2b	5.94	.
19	Co	2a	32	Fe	2b	7.22	.
20	Co	2a	21	Fe	2b	4.57	.
20	Co	2a	22	Fe	2b	8.82	.
20	Co	2a	23	Fe	2a	5.91	.
20	Co	2a	24	Fe	2a	6.74	.
20	Co	2a	25	Fe	2b	4.20	.
20	Co	2a	26	Fe	2b	9.28	.
20	Co	2a	27	Fe	2b	10.79	.
20	Co	2a	28	Fe	2b	2.66	.
20	Co	2a	29	Fe	2b	2.63	.
20	Co	2a	30	Fe	2b	12.48	.
20	Co	2a	31	Fe	2b	7.22	.
20	Co	2a	32	Fe	2b	5.94	.
21	Fe	2b	22	Fe	2b	12.49	.
21	Fe	2b	23	Fe	2a	2.65	.
21	Fe	2b	24	Fe	2a	10.81	.
21	Fe	2b	25	Fe	2b	7.01	.
21	Fe	2b	26	Fe	2b	5.65	.
21	Fe	2b	27	Fe	2b	10.51	.
21	Fe	2b	28	Fe	2b	2.61	.
21	Fe	2b	29	Fe	2b	3.76	.
21	Fe	2b	30	Fe	2b	8.80	.
21	Fe	2b	31	Fe	2b	10.46	.
21	Fe	2b	32	Fe	2b	2.65	.
22	Fe	2b	23	Fe	2a	10.81	.
22	Fe	2b	24	Fe	2a	2.65	.
22	Fe	2b	25	Fe	2b	5.65	.
22	Fe	2b	26	Fe	2b	7.01	.
22	Fe	2b	27	Fe	2b	2.61	.
22	Fe	2b	28	Fe	2b	10.51	.
22	Fe	2b	29	Fe	2b	8.80	.
22	Fe	2b	30	Fe	2b	3.76	.
22	Fe	2b	31	Fe	2b	2.65	.
22	Fe	2b	32	Fe	2b	10.46	.
23	Fe	2a	24	Fe	2a	12.49	.
23	Fe	2a	25	Fe	2b	9.08	.
23	Fe	2a	26	Fe	2b	4.35	.
23	Fe	2a	27	Fe	2b	8.84	.
23	Fe	2a	28	Fe	2b	4.56	.
23	Fe	2a	29	Fe	2b	5.93	.
23	Fe	2a	30	Fe	2b	7.22	.
23	Fe	2a	31	Fe	2b	12.48	.
23	Fe	2a	32	Fe	2b	2.63	.
24	Fe	2a	25	Fe	2b	4.35	.
24	Fe	2a	26	Fe	2b	9.08	.
24	Fe	2a	27	Fe	2b	4.56	.
24	Fe	2a	28	Fe	2b	8.84	.
24	Fe	2a	29	Fe	2b	7.22	.
24	Fe	2a	30	Fe	2b	5.93	.
24	Fe	2a	31	Fe	2b	2.63	.
24	Fe	2a	32	Fe	2b	12.48	.
25	Fe	2b	26	Fe	2b	12.49	.
25	Fe	2b	27	Fe	2b	7.19	.
25	Fe	2b	28	Fe	2b	5.49	.
25	Fe	2b	29	Fe	2b	3.26	.
25	Fe	2b	30	Fe	2b	9.29	.
25	Fe	2b	31	Fe	2b	3.45	.
25	Fe	2b	32	Fe	2b	9.10	.
26	Fe	2b	27	Fe	2b	5.49	.
26	Fe	2b	28	Fe	2b	7.19	.
26	Fe	2b	29	Fe	2b	9.29	.
26	Fe	2b	30	Fe	2b	3.26	.
26	Fe	2b	31	Fe	2b	9.10	.
26	Fe	2b	32	Fe	2b	3.45	.
27	Fe	2b	28	Fe	2b	12.49	.
27	Fe	2b	29	Fe	2b	10.45	.
27	Fe	2b	30	Fe	2b	2.66	.
27	Fe	2b	31	Fe	2b	3.74	.
27	Fe	2b	32	Fe	2b	8.81	.
28	Fe	2b	29	Fe	2b	2.66	.
28	Fe	2b	30	Fe	2b	10.45	.
28	Fe	2b	31	Fe	2b	8.81	.
28	Fe	2b	32	Fe	2b	3.74	.
29	Fe	2b	30	Fe	2b	12.49	.
29	Fe	2b	31	Fe	2b	6.71	.
29	Fe	2b	32	Fe	2b	5.94	.
30	Fe	2b	31	Fe	2b	5.94	.
30	Fe	2b	32	Fe	2b	6.71	.
31	Fe	2b	32	Fe	2b	12.49	.

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, 16, 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:

Fe3Co4N

ID:

MMD-67

Explore database:

Compounds with the same formula: Fe3Co4N (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

Fe3Co4N

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)

3.7396

b (Å)

3.7003

c (Å)

24.7131

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

341.978

Density (g/cm3)

8.105

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-5.3 meV/atom

Formation energy above hull

62.0 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Co4N

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

52.09 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.78 T (= 1416.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.89 MJ/m3 (= 4.03 meV/cell)

Magnetic anisotropy constant, Kb-c

1.78 MJ/m3 (= 3.80 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.11 MJ/m3 (= -0.23 meV/cell)

Fe₃Co₄N

Compounds with the same formula: Fe₃Co₄N (7 entries found)

Fe₃Co₄N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₄N

52.09 μ_B/cell

1.63 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.78 T (= 1416.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.89 MJ/m³ (= 4.03 meV/cell)

Magnetic anisotropy constant, K^b-c

1.78 MJ/m³ (= 3.80 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.11 MJ/m³ (= -0.23 meV/cell)