NovoMag Database

Material:

Fe₄Co₃N

ID:

MMD-473

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)	3.8630
b (Å)	3.8660
c (Å)	23.1350
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	345.507
Density (g/cm³)	7.962

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-17.7 meV/atom
Formation energy above hull	66.7 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	59.00 μ_B/cell
Averaged magnetic moment	1.84 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.99 T (= 1583.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.61 MJ/m³ (= 3.48 meV/cell)
Magnetic anisotropy constant, K^b-c	1.56 MJ/m³ (= 3.37 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.05 MJ/m³ (= -0.11 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.72

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	2b	0.500000	0.000000	0.349510	0.01	.	.
4	N	2b	0.500000	0.500000	0.849510	0.01	.	.
5	Co	2a	0.000000	0.000000	0.080330	1.34	.	.
6	Co	2a	0.000000	0.500000	0.580330	1.34	.	.
7	Co	2b	0.500000	0.000000	0.430300	1.55	.	.
8	Co	2b	0.500000	0.500000	0.930300	1.55	.	.
9	Co	2b	0.500000	0.000000	0.704200	1.72	.	.
10	Co	2b	0.500000	0.500000	0.204200	1.72	.	.
11	Co	2a	0.000000	0.000000	0.919760	1.51	.	.
12	Co	2a	0.000000	0.500000	0.419760	1.51	.	.
13	Co	2a	0.000000	0.000000	0.204140	1.70	.	.
14	Co	2a	0.000000	0.500000	0.704140	1.70	.	.
15	Co	2b	0.500000	0.000000	0.576780	1.71	.	.
16	Co	2b	0.500000	0.500000	0.076780	1.71	.	.
17	Fe	2a	0.000000	0.000000	0.349770	2.15	.	.
18	Fe	2a	0.000000	0.500000	0.849770	2.15	.	.
19	Fe	2b	0.500000	0.000000	0.268160	2.17	.	.
20	Fe	2b	0.500000	0.500000	0.768160	2.17	.	.
21	Fe	2b	0.500000	0.000000	0.000700	2.19	.	.
22	Fe	2b	0.500000	0.500000	0.500700	2.19	.	.
23	Fe	2b	0.500000	0.000000	0.849710	2.16	.	.
24	Fe	2b	0.500000	0.500000	0.349710	2.16	.	.
25	Fe	2a	0.000000	0.000000	0.641010	2.53	.	.
26	Fe	2a	0.000000	0.500000	0.141010	2.53	.	.
27	Fe	2a	0.000000	0.000000	0.500670	2.20	.	.
28	Fe	2a	0.000000	0.500000	0.000670	2.20	.	.
29	Fe	2b	0.500000	0.000000	0.140830	2.51	.	.
30	Fe	2b	0.500000	0.500000	0.640830	2.51	.	.
31	Fe	2a	0.000000	0.000000	0.772380	2.57	.	.
32	Fe	2a	0.000000	0.500000	0.272380	2.57	.	.

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	11.73	.
1	N	2a	3	N	2b	8.31	.
1	N	2a	4	N	2b	4.43	.
1	N	2a	5	Co	2a	1.86	.
1	N	2a	6	Co	2a	9.90	.
1	N	2a	7	Co	2b	10.14	.
1	N	2a	8	Co	2b	3.17	.
1	N	2a	9	Co	2b	7.11	.
1	N	2a	10	Co	2b	5.46	.
1	N	2a	11	Co	2a	1.86	.
1	N	2a	12	Co	2a	9.90	.
1	N	2a	13	Co	2a	4.72	.
1	N	2a	14	Co	2a	7.11	.
1	N	2a	15	Co	2b	9.98	.
1	N	2a	16	Co	2b	3.26	.
1	N	2a	17	Fe	2a	8.09	.
1	N	2a	18	Fe	2a	3.98	.
1	N	2a	19	Fe	2b	6.50	.
1	N	2a	20	Fe	2b	6.02	.
1	N	2a	21	Fe	2b	1.93	.
1	N	2a	22	Fe	2b	11.87	.
1	N	2a	23	Fe	2b	3.98	.
1	N	2a	24	Fe	2b	8.54	.
1	N	2a	25	Fe	2a	8.31	.
1	N	2a	26	Fe	2a	3.79	.
1	N	2a	27	Fe	2a	11.55	.
1	N	2a	28	Fe	2a	1.93	.
1	N	2a	29	Fe	2b	3.79	.
1	N	2a	30	Fe	2b	8.75	.
1	N	2a	31	Fe	2a	5.27	.
1	N	2a	32	Fe	2a	6.59	.
2	N	2a	3	N	2b	4.43	.
2	N	2a	4	N	2b	8.31	.
2	N	2a	5	Co	2a	9.90	.
2	N	2a	6	Co	2a	1.86	.
2	N	2a	7	Co	2b	3.17	.
2	N	2a	8	Co	2b	10.14	.
2	N	2a	9	Co	2b	5.46	.
2	N	2a	10	Co	2b	7.11	.
2	N	2a	11	Co	2a	9.90	.
2	N	2a	12	Co	2a	1.86	.
2	N	2a	13	Co	2a	7.11	.
2	N	2a	14	Co	2a	4.72	.
2	N	2a	15	Co	2b	3.26	.
2	N	2a	16	Co	2b	9.98	.
2	N	2a	17	Fe	2a	3.98	.
2	N	2a	18	Fe	2a	8.09	.
2	N	2a	19	Fe	2b	6.02	.
2	N	2a	20	Fe	2b	6.50	.
2	N	2a	21	Fe	2b	11.87	.
2	N	2a	22	Fe	2b	1.93	.
2	N	2a	23	Fe	2b	8.54	.
2	N	2a	24	Fe	2b	3.98	.
2	N	2a	25	Fe	2a	3.79	.
2	N	2a	26	Fe	2a	8.31	.
2	N	2a	27	Fe	2a	1.93	.
2	N	2a	28	Fe	2a	11.55	.
2	N	2a	29	Fe	2b	8.75	.
2	N	2a	30	Fe	2b	3.79	.
2	N	2a	31	Fe	2a	6.59	.
2	N	2a	32	Fe	2a	5.27	.
3	N	2b	4	N	2b	11.73	.
3	N	2b	5	Co	2a	6.52	.
3	N	2b	6	Co	2a	6.00	.
3	N	2b	7	Co	2b	1.87	.
3	N	2b	8	Co	2b	9.89	.
3	N	2b	9	Co	2b	8.21	.
3	N	2b	10	Co	2b	3.88	.
3	N	2b	11	Co	2a	10.13	.
3	N	2b	12	Co	2a	3.18	.
3	N	2b	13	Co	2a	3.88	.
3	N	2b	14	Co	2a	8.65	.
3	N	2b	15	Co	2b	5.26	.
3	N	2b	16	Co	2b	6.60	.
3	N	2b	17	Fe	2a	1.93	.
3	N	2b	18	Fe	2a	11.88	.
3	N	2b	19	Fe	2b	1.88	.
3	N	2b	20	Fe	2b	9.88	.
3	N	2b	21	Fe	2b	8.07	.
3	N	2b	22	Fe	2b	4.00	.
3	N	2b	23	Fe	2b	11.56	.
3	N	2b	24	Fe	2b	1.93	.
3	N	2b	25	Fe	2a	7.02	.
3	N	2b	26	Fe	2a	5.54	.
3	N	2b	27	Fe	2a	4.00	.
3	N	2b	28	Fe	2a	8.52	.
3	N	2b	29	Fe	2b	4.83	.
3	N	2b	30	Fe	2b	7.01	.
3	N	2b	31	Fe	2a	9.97	.
3	N	2b	32	Fe	2a	3.26	.
4	N	2b	5	Co	2a	6.00	.
4	N	2b	6	Co	2a	6.52	.
4	N	2b	7	Co	2b	9.89	.
4	N	2b	8	Co	2b	1.87	.
4	N	2b	9	Co	2b	3.88	.
4	N	2b	10	Co	2b	8.21	.
4	N	2b	11	Co	2a	3.18	.
4	N	2b	12	Co	2a	10.13	.
4	N	2b	13	Co	2a	8.65	.
4	N	2b	14	Co	2a	3.88	.
4	N	2b	15	Co	2b	6.60	.
4	N	2b	16	Co	2b	5.26	.
4	N	2b	17	Fe	2a	11.88	.
4	N	2b	18	Fe	2a	1.93	.
4	N	2b	19	Fe	2b	9.88	.
4	N	2b	20	Fe	2b	1.88	.
4	N	2b	21	Fe	2b	4.00	.
4	N	2b	22	Fe	2b	8.07	.
4	N	2b	23	Fe	2b	1.93	.
4	N	2b	24	Fe	2b	11.56	.
4	N	2b	25	Fe	2a	5.54	.
4	N	2b	26	Fe	2a	7.02	.
4	N	2b	27	Fe	2a	8.52	.
4	N	2b	28	Fe	2a	4.00	.
4	N	2b	29	Fe	2b	7.01	.
4	N	2b	30	Fe	2b	4.83	.
4	N	2b	31	Fe	2a	3.26	.
4	N	2b	32	Fe	2a	9.97	.
5	Co	2a	6	Co	2a	11.73	.
5	Co	2a	7	Co	2b	8.32	.
5	Co	2a	8	Co	2b	4.42	.
5	Co	2a	9	Co	2b	8.91	.
5	Co	2a	10	Co	2b	3.96	.
5	Co	2a	11	Co	2a	3.71	.
5	Co	2a	12	Co	2a	8.09	.
5	Co	2a	13	Co	2a	2.86	.
5	Co	2a	14	Co	2a	8.92	.
5	Co	2a	15	Co	2b	11.65	.
5	Co	2a	16	Co	2b	2.73	.
5	Co	2a	17	Fe	2a	6.23	.
5	Co	2a	18	Fe	2a	5.67	.
5	Co	2a	19	Fe	2b	4.76	.
5	Co	2a	20	Fe	2b	7.72	.
5	Co	2a	21	Fe	2b	2.67	.
5	Co	2a	22	Fe	2b	10.10	.
5	Co	2a	23	Fe	2b	5.67	.
5	Co	2a	24	Fe	2b	6.80	.
5	Co	2a	25	Fe	2a	10.16	.
5	Co	2a	26	Fe	2a	2.39	.
5	Co	2a	27	Fe	2a	9.72	.
5	Co	2a	28	Fe	2a	2.67	.
5	Co	2a	29	Fe	2b	2.39	.
5	Co	2a	30	Fe	2b	10.53	.
5	Co	2a	31	Fe	2a	7.12	.
5	Co	2a	32	Fe	2a	4.85	.
6	Co	2a	7	Co	2b	4.42	.
6	Co	2a	8	Co	2b	8.32	.
6	Co	2a	9	Co	2b	3.96	.
6	Co	2a	10	Co	2b	8.91	.
6	Co	2a	11	Co	2a	8.09	.
6	Co	2a	12	Co	2a	3.71	.
6	Co	2a	13	Co	2a	8.92	.
6	Co	2a	14	Co	2a	2.86	.
6	Co	2a	15	Co	2b	2.73	.
6	Co	2a	16	Co	2b	11.65	.
6	Co	2a	17	Fe	2a	5.67	.
6	Co	2a	18	Fe	2a	6.23	.
6	Co	2a	19	Fe	2b	7.72	.
6	Co	2a	20	Fe	2b	4.76	.
6	Co	2a	21	Fe	2b	10.10	.
6	Co	2a	22	Fe	2b	2.67	.
6	Co	2a	23	Fe	2b	6.80	.
6	Co	2a	24	Fe	2b	5.67	.
6	Co	2a	25	Fe	2a	2.39	.
6	Co	2a	26	Fe	2a	10.16	.
6	Co	2a	27	Fe	2a	2.67	.
6	Co	2a	28	Fe	2a	9.72	.
6	Co	2a	29	Fe	2b	10.53	.
6	Co	2a	30	Fe	2b	2.39	.
6	Co	2a	31	Fe	2a	4.85	.
6	Co	2a	32	Fe	2a	7.12	.
7	Co	2b	8	Co	2b	11.73	.
7	Co	2b	9	Co	2b	6.34	.
7	Co	2b	10	Co	2b	5.58	.
7	Co	2b	11	Co	2a	11.49	.
7	Co	2b	12	Co	2a	2.74	.
7	Co	2b	13	Co	2a	5.58	.
7	Co	2b	14	Co	2a	6.90	.
7	Co	2b	15	Co	2b	3.39	.
7	Co	2b	16	Co	2b	8.40	.
7	Co	2b	17	Fe	2a	2.68	.
7	Co	2b	18	Fe	2a	10.08	.
7	Co	2b	19	Fe	2b	3.75	.
7	Co	2b	20	Fe	2b	8.05	.
7	Co	2b	21	Fe	2b	9.94	.
7	Co	2b	22	Fe	2b	2.53	.
7	Co	2b	23	Fe	2b	9.70	.
7	Co	2b	24	Fe	2b	2.69	.
7	Co	2b	25	Fe	2a	5.24	.
7	Co	2b	26	Fe	2a	7.23	.
7	Co	2b	27	Fe	2a	2.53	.
7	Co	2b	28	Fe	2a	10.31	.
7	Co	2b	29	Fe	2b	6.70	.
7	Co	2b	30	Fe	2b	5.24	.
7	Co	2b	31	Fe	2a	8.15	.
7	Co	2b	32	Fe	2a	4.56	.
8	Co	2b	9	Co	2b	5.58	.
8	Co	2b	10	Co	2b	6.34	.
8	Co	2b	11	Co	2a	2.74	.
8	Co	2b	12	Co	2a	11.49	.
8	Co	2b	13	Co	2a	6.90	.
8	Co	2b	14	Co	2a	5.58	.
8	Co	2b	15	Co	2b	8.40	.
8	Co	2b	16	Co	2b	3.39	.
8	Co	2b	17	Fe	2a	10.08	.
8	Co	2b	18	Fe	2a	2.68	.
8	Co	2b	19	Fe	2b	8.05	.
8	Co	2b	20	Fe	2b	3.75	.
8	Co	2b	21	Fe	2b	2.53	.
8	Co	2b	22	Fe	2b	9.94	.
8	Co	2b	23	Fe	2b	2.69	.
8	Co	2b	24	Fe	2b	9.70	.
8	Co	2b	25	Fe	2a	7.23	.
8	Co	2b	26	Fe	2a	5.24	.
8	Co	2b	27	Fe	2a	10.31	.
8	Co	2b	28	Fe	2a	2.53	.
8	Co	2b	29	Fe	2b	5.24	.
8	Co	2b	30	Fe	2b	6.70	.
8	Co	2b	31	Fe	2a	4.56	.
8	Co	2b	32	Fe	2a	8.15	.
9	Co	2b	10	Co	2b	11.73	.
9	Co	2b	11	Co	2a	5.35	.
9	Co	2b	12	Co	2a	7.13	.
9	Co	2b	13	Co	2a	11.73	.
9	Co	2b	14	Co	2a	2.73	.
9	Co	2b	15	Co	2b	2.95	.
9	Co	2b	16	Co	2b	8.83	.
9	Co	2b	17	Fe	2a	8.42	.
9	Co	2b	18	Fe	2a	4.34	.
9	Co	2b	19	Fe	2b	10.09	.
9	Co	2b	20	Fe	2b	2.43	.
9	Co	2b	21	Fe	2b	6.86	.
9	Co	2b	22	Fe	2b	5.09	.
9	Co	2b	23	Fe	2b	3.37	.
9	Co	2b	24	Fe	2b	8.43	.
9	Co	2b	25	Fe	2a	2.42	.
9	Co	2b	26	Fe	2a	10.47	.
9	Co	2b	27	Fe	2a	5.09	.
9	Co	2b	28	Fe	2a	7.38	.
9	Co	2b	29	Fe	2b	10.10	.
9	Co	2b	30	Fe	2b	2.43	.
9	Co	2b	31	Fe	2a	2.49	.
9	Co	2b	32	Fe	2a	10.36	.
10	Co	2b	11	Co	2a	7.13	.
10	Co	2b	12	Co	2a	5.35	.
10	Co	2b	13	Co	2a	2.73	.
10	Co	2b	14	Co	2a	11.73	.
10	Co	2b	15	Co	2b	8.83	.
10	Co	2b	16	Co	2b	2.95	.
10	Co	2b	17	Fe	2a	4.34	.
10	Co	2b	18	Fe	2a	8.42	.
10	Co	2b	19	Fe	2b	2.43	.
10	Co	2b	20	Fe	2b	10.09	.
10	Co	2b	21	Fe	2b	5.09	.
10	Co	2b	22	Fe	2b	6.86	.
10	Co	2b	23	Fe	2b	8.43	.
10	Co	2b	24	Fe	2b	3.37	.
10	Co	2b	25	Fe	2a	10.47	.
10	Co	2b	26	Fe	2a	2.42	.
10	Co	2b	27	Fe	2a	7.38	.
10	Co	2b	28	Fe	2a	5.09	.
10	Co	2b	29	Fe	2b	2.43	.
10	Co	2b	30	Fe	2b	10.10	.
10	Co	2b	31	Fe	2a	10.36	.
10	Co	2b	32	Fe	2a	2.49	.
11	Co	2a	12	Co	2a	11.73	.
11	Co	2a	13	Co	2a	6.58	.
11	Co	2a	14	Co	2a	5.35	.
11	Co	2a	15	Co	2b	8.17	.
11	Co	2a	16	Co	2b	4.55	.
11	Co	2a	17	Fe	2a	9.95	.
11	Co	2a	18	Fe	2a	2.52	.
11	Co	2a	19	Fe	2b	8.29	.
11	Co	2a	20	Fe	2b	4.45	.
11	Co	2a	21	Fe	2b	2.69	.
11	Co	2a	22	Fe	2b	10.07	.
11	Co	2a	23	Fe	2b	2.52	.
11	Co	2a	24	Fe	2b	10.32	.
11	Co	2a	25	Fe	2a	6.45	.
11	Co	2a	26	Fe	2a	5.47	.
11	Co	2a	27	Fe	2a	9.70	.
11	Co	2a	28	Fe	2a	2.69	.
11	Co	2a	29	Fe	2b	5.47	.
11	Co	2a	30	Fe	2b	7.01	.
11	Co	2a	31	Fe	2a	3.41	.
11	Co	2a	32	Fe	2a	8.38	.
12	Co	2a	13	Co	2a	5.35	.
12	Co	2a	14	Co	2a	6.58	.
12	Co	2a	15	Co	2b	4.55	.
12	Co	2a	16	Co	2b	8.17	.
12	Co	2a	17	Fe	2a	2.52	.
12	Co	2a	18	Fe	2a	9.95	.
12	Co	2a	19	Fe	2b	4.45	.
12	Co	2a	20	Fe	2b	8.29	.
12	Co	2a	21	Fe	2b	10.07	.
12	Co	2a	22	Fe	2b	2.69	.
12	Co	2a	23	Fe	2b	10.32	.
12	Co	2a	24	Fe	2b	2.52	.
12	Co	2a	25	Fe	2a	5.47	.
12	Co	2a	26	Fe	2a	6.45	.
12	Co	2a	27	Fe	2a	2.69	.
12	Co	2a	28	Fe	2a	9.70	.
12	Co	2a	29	Fe	2b	7.01	.
12	Co	2a	30	Fe	2b	5.47	.
12	Co	2a	31	Fe	2a	8.38	.
12	Co	2a	32	Fe	2a	3.41	.
13	Co	2a	14	Co	2a	11.73	.
13	Co	2a	15	Co	2b	8.83	.
13	Co	2a	16	Co	2b	4.02	.
13	Co	2a	17	Fe	2a	3.37	.
13	Co	2a	18	Fe	2a	8.42	.
13	Co	2a	19	Fe	2b	2.43	.
13	Co	2a	20	Fe	2b	10.45	.
13	Co	2a	21	Fe	2b	5.09	.
13	Co	2a	22	Fe	2b	7.39	.
13	Co	2a	23	Fe	2b	8.42	.
13	Co	2a	24	Fe	2b	4.34	.
13	Co	2a	25	Fe	2a	10.11	.
13	Co	2a	26	Fe	2a	2.42	.
13	Co	2a	27	Fe	2a	6.86	.
13	Co	2a	28	Fe	2a	5.09	.
13	Co	2a	29	Fe	2b	2.42	.
13	Co	2a	30	Fe	2b	10.47	.
13	Co	2a	31	Fe	2a	9.99	.
13	Co	2a	32	Fe	2a	2.50	.
14	Co	2a	15	Co	2b	4.02	.
14	Co	2a	16	Co	2b	8.83	.
14	Co	2a	17	Fe	2a	8.42	.
14	Co	2a	18	Fe	2a	3.37	.
14	Co	2a	19	Fe	2b	10.45	.
14	Co	2a	20	Fe	2b	2.43	.
14	Co	2a	21	Fe	2b	7.39	.
14	Co	2a	22	Fe	2b	5.09	.
14	Co	2a	23	Fe	2b	4.34	.
14	Co	2a	24	Fe	2b	8.42	.
14	Co	2a	25	Fe	2a	2.42	.
14	Co	2a	26	Fe	2a	10.11	.
14	Co	2a	27	Fe	2a	5.09	.
14	Co	2a	28	Fe	2a	6.86	.
14	Co	2a	29	Fe	2b	10.47	.
14	Co	2a	30	Fe	2b	2.42	.
14	Co	2a	31	Fe	2a	2.50	.
14	Co	2a	32	Fe	2a	9.99	.
15	Co	2b	16	Co	2b	11.73	.
15	Co	2b	17	Fe	2a	5.60	.
15	Co	2b	18	Fe	2a	6.88	.
15	Co	2b	19	Fe	2b	7.14	.
15	Co	2b	20	Fe	2b	4.83	.
15	Co	2b	21	Fe	2b	9.81	.
15	Co	2b	22	Fe	2b	2.61	.
15	Co	2b	23	Fe	2b	6.31	.
15	Co	2b	24	Fe	2b	5.60	.
15	Co	2b	25	Fe	2a	2.44	.
15	Co	2b	26	Fe	2a	10.45	.
15	Co	2b	27	Fe	2a	2.61	.
15	Co	2b	28	Fe	2a	10.18	.
15	Co	2b	29	Fe	2b	10.09	.
15	Co	2b	30	Fe	2b	2.44	.
15	Co	2b	31	Fe	2a	4.92	.
15	Co	2b	32	Fe	2a	7.55	.
16	Co	2b	17	Fe	2a	6.88	.
16	Co	2b	18	Fe	2a	5.60	.
16	Co	2b	19	Fe	2b	4.83	.
16	Co	2b	20	Fe	2b	7.14	.
16	Co	2b	21	Fe	2b	2.61	.
16	Co	2b	22	Fe	2b	9.81	.
16	Co	2b	23	Fe	2b	5.60	.
16	Co	2b	24	Fe	2b	6.31	.
16	Co	2b	25	Fe	2a	10.45	.
16	Co	2b	26	Fe	2a	2.44	.
16	Co	2b	27	Fe	2a	10.18	.
16	Co	2b	28	Fe	2a	2.61	.
16	Co	2b	29	Fe	2b	2.44	.
16	Co	2b	30	Fe	2b	10.09	.
16	Co	2b	31	Fe	2a	7.55	.
16	Co	2b	32	Fe	2a	4.92	.
17	Fe	2a	18	Fe	2a	11.73	.
17	Fe	2a	19	Fe	2b	2.70	.
17	Fe	2a	20	Fe	2b	10.06	.
17	Fe	2a	21	Fe	2b	8.30	.
17	Fe	2a	22	Fe	2b	4.43	.
17	Fe	2a	23	Fe	2b	11.73	.
17	Fe	2a	24	Fe	2b	2.73	.
17	Fe	2a	25	Fe	2a	6.74	.
17	Fe	2a	26	Fe	2a	5.20	.
17	Fe	2a	27	Fe	2a	3.49	.
17	Fe	2a	28	Fe	2a	8.30	.
17	Fe	2a	29	Fe	2b	5.21	.
17	Fe	2a	30	Fe	2b	7.27	.
17	Fe	2a	31	Fe	2a	9.78	.
17	Fe	2a	32	Fe	2a	2.63	.
18	Fe	2a	19	Fe	2b	10.06	.
18	Fe	2a	20	Fe	2b	2.70	.
18	Fe	2a	21	Fe	2b	4.43	.
18	Fe	2a	22	Fe	2b	8.30	.
18	Fe	2a	23	Fe	2b	2.73	.
18	Fe	2a	24	Fe	2b	11.73	.
18	Fe	2a	25	Fe	2a	5.20	.
18	Fe	2a	26	Fe	2a	6.74	.
18	Fe	2a	27	Fe	2a	8.30	.
18	Fe	2a	28	Fe	2a	3.49	.
18	Fe	2a	29	Fe	2b	7.27	.
18	Fe	2a	30	Fe	2b	5.21	.
18	Fe	2a	31	Fe	2a	2.63	.
18	Fe	2a	32	Fe	2a	9.78	.
19	Fe	2b	20	Fe	2b	11.73	.
19	Fe	2b	21	Fe	2b	6.19	.
19	Fe	2b	22	Fe	2b	5.72	.
19	Fe	2b	23	Fe	2b	9.68	.
19	Fe	2b	24	Fe	2b	2.70	.
19	Fe	2b	25	Fe	2a	8.84	.
19	Fe	2b	26	Fe	2a	4.02	.
19	Fe	2b	27	Fe	2a	5.72	.
19	Fe	2b	28	Fe	2a	6.76	.
19	Fe	2b	29	Fe	2b	2.95	.
19	Fe	2b	30	Fe	2b	8.84	.
19	Fe	2b	31	Fe	2a	11.63	.
19	Fe	2b	32	Fe	2a	2.73	.
20	Fe	2b	21	Fe	2b	5.72	.
20	Fe	2b	22	Fe	2b	6.19	.
20	Fe	2b	23	Fe	2b	2.70	.
20	Fe	2b	24	Fe	2b	9.68	.
20	Fe	2b	25	Fe	2a	4.02	.
20	Fe	2b	26	Fe	2a	8.84	.
20	Fe	2b	27	Fe	2a	6.76	.
20	Fe	2b	28	Fe	2a	5.72	.
20	Fe	2b	29	Fe	2b	8.84	.
20	Fe	2b	30	Fe	2b	2.95	.
20	Fe	2b	31	Fe	2a	2.73	.
20	Fe	2b	32	Fe	2a	11.63	.
21	Fe	2b	22	Fe	2b	11.73	.
21	Fe	2b	23	Fe	2b	3.49	.
21	Fe	2b	24	Fe	2b	8.30	.
21	Fe	2b	25	Fe	2a	8.54	.
21	Fe	2b	26	Fe	2a	4.24	.
21	Fe	2b	27	Fe	2a	11.73	.
21	Fe	2b	28	Fe	2a	2.73	.
21	Fe	2b	29	Fe	2b	3.24	.
21	Fe	2b	30	Fe	2b	8.55	.
21	Fe	2b	31	Fe	2a	5.62	.
21	Fe	2b	32	Fe	2a	6.85	.
22	Fe	2b	23	Fe	2b	8.30	.
22	Fe	2b	24	Fe	2b	3.49	.
22	Fe	2b	25	Fe	2a	4.24	.
22	Fe	2b	26	Fe	2a	8.54	.
22	Fe	2b	27	Fe	2a	2.73	.
22	Fe	2b	28	Fe	2a	11.73	.
22	Fe	2b	29	Fe	2b	8.55	.
22	Fe	2b	30	Fe	2b	3.24	.
22	Fe	2b	31	Fe	2a	6.85	.
22	Fe	2b	32	Fe	2a	5.62	.
23	Fe	2b	24	Fe	2b	11.73	.
23	Fe	2b	25	Fe	2a	5.20	.
23	Fe	2b	26	Fe	2a	7.27	.
23	Fe	2b	27	Fe	2a	8.30	.
23	Fe	2b	28	Fe	2a	4.43	.
23	Fe	2b	29	Fe	2b	6.74	.
23	Fe	2b	30	Fe	2b	5.20	.
23	Fe	2b	31	Fe	2a	2.63	.
23	Fe	2b	32	Fe	2a	10.15	.
24	Fe	2b	25	Fe	2a	7.27	.
24	Fe	2b	26	Fe	2a	5.20	.
24	Fe	2b	27	Fe	2a	4.43	.
24	Fe	2b	28	Fe	2a	8.30	.
24	Fe	2b	29	Fe	2b	5.20	.
24	Fe	2b	30	Fe	2b	6.74	.
24	Fe	2b	31	Fe	2a	10.15	.
24	Fe	2b	32	Fe	2a	2.63	.
25	Fe	2a	26	Fe	2a	11.73	.
25	Fe	2a	27	Fe	2a	3.25	.
25	Fe	2a	28	Fe	2a	8.54	.
25	Fe	2a	29	Fe	2b	11.72	.
25	Fe	2a	30	Fe	2b	2.73	.
25	Fe	2a	31	Fe	2a	3.04	.
25	Fe	2a	32	Fe	2a	8.74	.
26	Fe	2a	27	Fe	2a	8.54	.
26	Fe	2a	28	Fe	2a	3.25	.
26	Fe	2a	29	Fe	2b	2.73	.
26	Fe	2a	30	Fe	2b	11.72	.
26	Fe	2a	31	Fe	2a	8.74	.
26	Fe	2a	32	Fe	2a	3.04	.
27	Fe	2a	28	Fe	2a	11.73	.
27	Fe	2a	29	Fe	2b	8.55	.
27	Fe	2a	30	Fe	2b	4.24	.
27	Fe	2a	31	Fe	2a	6.29	.
27	Fe	2a	32	Fe	2a	5.62	.
28	Fe	2a	29	Fe	2b	4.24	.
28	Fe	2a	30	Fe	2b	8.55	.
28	Fe	2a	31	Fe	2a	5.62	.
28	Fe	2a	32	Fe	2a	6.29	.
29	Fe	2b	30	Fe	2b	11.73	.
29	Fe	2b	31	Fe	2a	8.74	.
29	Fe	2b	32	Fe	2a	4.09	.
30	Fe	2b	31	Fe	2a	4.09	.
30	Fe	2b	32	Fe	2a	8.74	.
31	Fe	2a	32	Fe	2a	11.73	.

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:

Fe4Co3N

ID:

MMD-473

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)

3.8630

b (Å)

3.8660

c (Å)

23.1350

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

345.507

Density (g/cm3)

7.962

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-17.7 meV/atom

Formation energy above hull

66.7 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

59.00 μB/cell

Averaged magnetic moment

1.84 μB/atom

Magnetic polarization, Js = μ0Ms

1.99 T (= 1583.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.61 MJ/m3 (= 3.48 meV/cell)

Magnetic anisotropy constant, Kb-c

1.56 MJ/m3 (= 3.37 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.05 MJ/m3 (= -0.11 meV/cell)

Fe₄Co₃N

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

Fe₄Co₃N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₄Co₃N

59.00 μ_B/cell

1.84 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.99 T (= 1583.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.61 MJ/m³ (= 3.48 meV/cell)

Magnetic anisotropy constant, K^b-c

1.56 MJ/m³ (= 3.37 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.05 MJ/m³ (= -0.11 meV/cell)