NovoMag Database

Material:

Fe₃Co₄N

ID:

MMD-471

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)	3.6970
b (Å)	3.6780
c (Å)	25.2094
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	342.786
Density (g/cm³)	8.086

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-7.2 meV/atom
Formation energy above hull	60.2 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	51.61 μ_B/cell
Averaged magnetic moment	1.61 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.75 T (= 1392.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.34 MJ/m³ (= 0.74 meV/cell)
Magnetic anisotropy constant, K^b-c	0.47 MJ/m³ (= 1.01 meV/cell)
Magnetic anisotropy constant, K^b-a	0.13 MJ/m³ (= 0.28 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.38

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	0.03	.	.
2	N	2a	0.000000	0.500000	0.500000	0.03	.	.
3	N	2a	0.000000	0.000000	0.151960	0.03	.	.
4	N	2a	0.000000	0.500000	0.651960	0.03	.	.
5	Co	2a	0.000000	0.000000	0.357760	1.64	.	.
6	Co	2a	0.000000	0.500000	0.857760	1.64	.	.
7	Co	2b	0.500000	0.000000	0.294070	1.68	.	.
8	Co	2b	0.500000	0.500000	0.794070	1.68	.	.
9	Co	2a	0.000000	0.000000	0.652410	0.93	.	.
10	Co	2a	0.000000	0.500000	0.152410	0.93	.	.
11	Co	2b	0.500000	0.000000	0.857890	1.68	.	.
12	Co	2b	0.500000	0.500000	0.357890	1.68	.	.
13	Co	2a	0.000000	0.000000	0.925540	1.34	.	.
14	Co	2a	0.000000	0.500000	0.425540	1.34	.	.
15	Co	2a	0.000000	0.000000	0.794000	1.64	.	.
16	Co	2a	0.000000	0.500000	0.294000	1.64	.	.
17	Co	2a	0.000000	0.000000	0.226460	1.34	.	.
18	Co	2a	0.000000	0.500000	0.726460	1.34	.	.
19	Co	2b	0.500000	0.000000	0.999540	0.99	.	.
20	Co	2b	0.500000	0.500000	0.499540	0.99	.	.
21	Fe	2b	0.500000	0.000000	0.576010	2.69	.	.
22	Fe	2b	0.500000	0.500000	0.076010	2.69	.	.
23	Fe	2b	0.500000	0.000000	0.424950	2.58	.	.
24	Fe	2b	0.500000	0.500000	0.924950	2.58	.	.
25	Fe	2a	0.000000	0.000000	0.499380	1.66	.	.
26	Fe	2a	0.000000	0.500000	0.999380	1.66	.	.
27	Fe	2b	0.500000	0.000000	0.152440	1.71	.	.
28	Fe	2b	0.500000	0.500000	0.652440	1.71	.	.
29	Fe	2b	0.500000	0.000000	0.726990	2.58	.	.
30	Fe	2b	0.500000	0.500000	0.226990	2.58	.	.
31	Fe	2a	0.000000	0.000000	0.075980	2.01	.	.
32	Fe	2a	0.000000	0.500000	0.575980	2.01	.	.

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	12.74	.
1	N	2a	3	N	2a	3.83	.
1	N	2a	4	N	2a	8.96	.
1	N	2a	5	Co	2a	9.02	.
1	N	2a	6	Co	2a	4.03	.
1	N	2a	7	Co	2b	7.64	.
1	N	2a	8	Co	2b	5.81	.
1	N	2a	9	Co	2a	8.76	.
1	N	2a	10	Co	2a	4.26	.
1	N	2a	11	Co	2b	4.03	.
1	N	2a	12	Co	2b	9.39	.
1	N	2a	13	Co	2a	1.88	.
1	N	2a	14	Co	2a	10.88	.
1	N	2a	15	Co	2a	5.19	.
1	N	2a	16	Co	2a	7.64	.
1	N	2a	17	Co	2a	5.71	.
1	N	2a	18	Co	2a	7.14	.
1	N	2a	19	Co	2b	1.85	.
1	N	2a	20	Co	2b	12.86	.
1	N	2a	21	Fe	2b	10.85	.
1	N	2a	22	Fe	2b	3.24	.
1	N	2a	23	Fe	2b	10.87	.
1	N	2a	24	Fe	2b	3.22	.
1	N	2a	25	Fe	2a	12.59	.
1	N	2a	26	Fe	2a	1.84	.
1	N	2a	27	Fe	2b	4.26	.
1	N	2a	28	Fe	2b	9.14	.
1	N	2a	29	Fe	2b	7.13	.
1	N	2a	30	Fe	2b	6.29	.
1	N	2a	31	Fe	2a	1.92	.
1	N	2a	32	Fe	2a	10.85	.
2	N	2a	3	N	2a	8.96	.
2	N	2a	4	N	2a	3.83	.
2	N	2a	5	Co	2a	4.03	.
2	N	2a	6	Co	2a	9.02	.
2	N	2a	7	Co	2b	5.81	.
2	N	2a	8	Co	2b	7.64	.
2	N	2a	9	Co	2a	4.26	.
2	N	2a	10	Co	2a	8.76	.
2	N	2a	11	Co	2b	9.39	.
2	N	2a	12	Co	2b	4.03	.
2	N	2a	13	Co	2a	10.88	.
2	N	2a	14	Co	2a	1.88	.
2	N	2a	15	Co	2a	7.64	.
2	N	2a	16	Co	2a	5.19	.
2	N	2a	17	Co	2a	7.14	.
2	N	2a	18	Co	2a	5.71	.
2	N	2a	19	Co	2b	12.86	.
2	N	2a	20	Co	2b	1.85	.
2	N	2a	21	Fe	2b	3.24	.
2	N	2a	22	Fe	2b	10.85	.
2	N	2a	23	Fe	2b	3.22	.
2	N	2a	24	Fe	2b	10.87	.
2	N	2a	25	Fe	2a	1.84	.
2	N	2a	26	Fe	2a	12.59	.
2	N	2a	27	Fe	2b	9.14	.
2	N	2a	28	Fe	2b	4.26	.
2	N	2a	29	Fe	2b	6.29	.
2	N	2a	30	Fe	2b	7.13	.
2	N	2a	31	Fe	2a	10.85	.
2	N	2a	32	Fe	2a	1.92	.
3	N	2a	4	N	2a	12.74	.
3	N	2a	5	Co	2a	5.19	.
3	N	2a	6	Co	2a	7.64	.
3	N	2a	7	Co	2b	4.03	.
3	N	2a	8	Co	2b	9.39	.
3	N	2a	9	Co	2a	12.59	.
3	N	2a	10	Co	2a	1.84	.
3	N	2a	11	Co	2b	7.64	.
3	N	2a	12	Co	2b	5.81	.
3	N	2a	13	Co	2a	5.71	.
3	N	2a	14	Co	2a	7.14	.
3	N	2a	15	Co	2a	9.02	.
3	N	2a	16	Co	2a	4.03	.
3	N	2a	17	Co	2a	1.88	.
3	N	2a	18	Co	2a	10.88	.
3	N	2a	19	Co	2b	4.26	.
3	N	2a	20	Co	2b	9.14	.
3	N	2a	21	Fe	2b	10.85	.
3	N	2a	22	Fe	2b	3.23	.
3	N	2a	23	Fe	2b	7.13	.
3	N	2a	24	Fe	2b	6.29	.
3	N	2a	25	Fe	2a	8.76	.
3	N	2a	26	Fe	2a	4.26	.
3	N	2a	27	Fe	2b	1.85	.
3	N	2a	28	Fe	2b	12.86	.
3	N	2a	29	Fe	2b	10.87	.
3	N	2a	30	Fe	2b	3.22	.
3	N	2a	31	Fe	2a	1.92	.
3	N	2a	32	Fe	2a	10.85	.
4	N	2a	5	Co	2a	7.64	.
4	N	2a	6	Co	2a	5.19	.
4	N	2a	7	Co	2b	9.39	.
4	N	2a	8	Co	2b	4.03	.
4	N	2a	9	Co	2a	1.84	.
4	N	2a	10	Co	2a	12.59	.
4	N	2a	11	Co	2b	5.81	.
4	N	2a	12	Co	2b	7.64	.
4	N	2a	13	Co	2a	7.14	.
4	N	2a	14	Co	2a	5.71	.
4	N	2a	15	Co	2a	4.03	.
4	N	2a	16	Co	2a	9.02	.
4	N	2a	17	Co	2a	10.88	.
4	N	2a	18	Co	2a	1.88	.
4	N	2a	19	Co	2b	9.14	.
4	N	2a	20	Co	2b	4.26	.
4	N	2a	21	Fe	2b	3.23	.
4	N	2a	22	Fe	2b	10.85	.
4	N	2a	23	Fe	2b	6.29	.
4	N	2a	24	Fe	2b	7.13	.
4	N	2a	25	Fe	2a	4.26	.
4	N	2a	26	Fe	2a	8.76	.
4	N	2a	27	Fe	2b	12.86	.
4	N	2a	28	Fe	2b	1.85	.
4	N	2a	29	Fe	2b	3.22	.
4	N	2a	30	Fe	2b	10.87	.
4	N	2a	31	Fe	2a	10.85	.
4	N	2a	32	Fe	2a	1.92	.
5	Co	2a	6	Co	2a	12.74	.
5	Co	2a	7	Co	2b	2.45	.
5	Co	2a	8	Co	2b	11.30	.
5	Co	2a	9	Co	2a	7.43	.
5	Co	2a	10	Co	2a	5.49	.
5	Co	2a	11	Co	2b	12.74	.
5	Co	2a	12	Co	2b	2.61	.
5	Co	2a	13	Co	2a	10.90	.
5	Co	2a	14	Co	2a	2.51	.
5	Co	2a	15	Co	2a	11.00	.
5	Co	2a	16	Co	2a	2.44	.
5	Co	2a	17	Co	2a	3.31	.
5	Co	2a	18	Co	2a	9.47	.
5	Co	2a	19	Co	2b	9.22	.
5	Co	2a	20	Co	2b	4.42	.
5	Co	2a	21	Fe	2b	5.80	.
5	Co	2a	22	Fe	2b	7.57	.
5	Co	2a	23	Fe	2b	2.51	.
5	Co	2a	24	Fe	2b	11.22	.
5	Co	2a	25	Fe	2a	3.57	.
5	Co	2a	26	Fe	2a	9.22	.
5	Co	2a	27	Fe	2b	5.50	.
5	Co	2a	28	Fe	2b	7.87	.
5	Co	2a	29	Fe	2b	9.49	.
5	Co	2a	30	Fe	2b	4.20	.
5	Co	2a	31	Fe	2a	7.10	.
5	Co	2a	32	Fe	2a	5.80	.
6	Co	2a	7	Co	2b	11.30	.
6	Co	2a	8	Co	2b	2.45	.
6	Co	2a	9	Co	2a	5.49	.
6	Co	2a	10	Co	2a	7.43	.
6	Co	2a	11	Co	2b	2.61	.
6	Co	2a	12	Co	2b	12.74	.
6	Co	2a	13	Co	2a	2.51	.
6	Co	2a	14	Co	2a	10.90	.
6	Co	2a	15	Co	2a	2.44	.
6	Co	2a	16	Co	2a	11.00	.
6	Co	2a	17	Co	2a	9.47	.
6	Co	2a	18	Co	2a	3.31	.
6	Co	2a	19	Co	2b	4.42	.
6	Co	2a	20	Co	2b	9.22	.
6	Co	2a	21	Fe	2b	7.57	.
6	Co	2a	22	Fe	2b	5.80	.
6	Co	2a	23	Fe	2b	11.22	.
6	Co	2a	24	Fe	2b	2.51	.
6	Co	2a	25	Fe	2a	9.22	.
6	Co	2a	26	Fe	2a	3.57	.
6	Co	2a	27	Fe	2b	7.87	.
6	Co	2a	28	Fe	2b	5.50	.
6	Co	2a	29	Fe	2b	4.20	.
6	Co	2a	30	Fe	2b	9.49	.
6	Co	2a	31	Fe	2a	5.80	.
6	Co	2a	32	Fe	2a	7.10	.
7	Co	2b	8	Co	2b	12.74	.
7	Co	2b	9	Co	2a	9.22	.
7	Co	2b	10	Co	2a	4.42	.
7	Co	2b	11	Co	2b	11.00	.
7	Co	2b	12	Co	2b	2.44	.
7	Co	2b	13	Co	2a	9.47	.
7	Co	2b	14	Co	2a	4.22	.
7	Co	2b	15	Co	2a	12.74	.
7	Co	2b	16	Co	2a	2.61	.
7	Co	2b	17	Co	2a	2.51	.
7	Co	2b	18	Co	2a	11.21	.
7	Co	2b	19	Co	2b	7.42	.
7	Co	2b	20	Co	2b	5.50	.
7	Co	2b	21	Fe	2b	7.11	.
7	Co	2b	22	Fe	2b	5.80	.
7	Co	2b	23	Fe	2b	3.30	.
7	Co	2b	24	Fe	2b	9.49	.
7	Co	2b	25	Fe	2a	5.50	.
7	Co	2b	26	Fe	2a	7.87	.
7	Co	2b	27	Fe	2b	3.57	.
7	Co	2b	28	Fe	2b	9.22	.
7	Co	2b	29	Fe	2b	10.91	.
7	Co	2b	30	Fe	2b	2.50	.
7	Co	2b	31	Fe	2a	5.80	.
7	Co	2b	32	Fe	2a	7.57	.
8	Co	2b	9	Co	2a	4.42	.
8	Co	2b	10	Co	2a	9.22	.
8	Co	2b	11	Co	2b	2.44	.
8	Co	2b	12	Co	2b	11.00	.
8	Co	2b	13	Co	2a	4.22	.
8	Co	2b	14	Co	2a	9.47	.
8	Co	2b	15	Co	2a	2.61	.
8	Co	2b	16	Co	2a	12.74	.
8	Co	2b	17	Co	2a	11.21	.
8	Co	2b	18	Co	2a	2.51	.
8	Co	2b	19	Co	2b	5.50	.
8	Co	2b	20	Co	2b	7.42	.
8	Co	2b	21	Fe	2b	5.80	.
8	Co	2b	22	Fe	2b	7.11	.
8	Co	2b	23	Fe	2b	9.49	.
8	Co	2b	24	Fe	2b	3.30	.
8	Co	2b	25	Fe	2a	7.87	.
8	Co	2b	26	Fe	2a	5.50	.
8	Co	2b	27	Fe	2b	9.22	.
8	Co	2b	28	Fe	2b	3.57	.
8	Co	2b	29	Fe	2b	2.50	.
8	Co	2b	30	Fe	2b	10.91	.
8	Co	2b	31	Fe	2a	7.57	.
8	Co	2b	32	Fe	2a	5.80	.
9	Co	2a	10	Co	2a	12.74	.
9	Co	2a	11	Co	2b	5.50	.
9	Co	2a	12	Co	2b	7.87	.
9	Co	2a	13	Co	2a	6.89	.
9	Co	2a	14	Co	2a	6.01	.
9	Co	2a	15	Co	2a	3.57	.
9	Co	2a	16	Co	2a	9.22	.
9	Co	2a	17	Co	2a	10.74	.
9	Co	2a	18	Co	2a	2.62	.
9	Co	2a	19	Co	2b	8.94	.
9	Co	2a	20	Co	2b	4.65	.
9	Co	2a	21	Fe	2b	2.67	.
9	Co	2a	22	Fe	2b	10.99	.
9	Co	2a	23	Fe	2b	6.02	.
9	Co	2a	24	Fe	2b	7.35	.
9	Co	2a	25	Fe	2a	3.86	.
9	Co	2a	26	Fe	2a	8.94	.
9	Co	2a	27	Fe	2b	12.74	.
9	Co	2a	28	Fe	2b	2.61	.
9	Co	2a	29	Fe	2b	2.64	.
9	Co	2a	30	Fe	2b	11.04	.
9	Co	2a	31	Fe	2a	10.68	.
9	Co	2a	32	Fe	2a	2.66	.
10	Co	2a	11	Co	2b	7.87	.
10	Co	2a	12	Co	2b	5.50	.
10	Co	2a	13	Co	2a	6.01	.
10	Co	2a	14	Co	2a	6.89	.
10	Co	2a	15	Co	2a	9.22	.
10	Co	2a	16	Co	2a	3.57	.
10	Co	2a	17	Co	2a	2.62	.
10	Co	2a	18	Co	2a	10.74	.
10	Co	2a	19	Co	2b	4.65	.
10	Co	2a	20	Co	2b	8.94	.
10	Co	2a	21	Fe	2b	10.99	.
10	Co	2a	22	Fe	2b	2.67	.
10	Co	2a	23	Fe	2b	7.35	.
10	Co	2a	24	Fe	2b	6.02	.
10	Co	2a	25	Fe	2a	8.94	.
10	Co	2a	26	Fe	2a	3.86	.
10	Co	2a	27	Fe	2b	2.61	.
10	Co	2a	28	Fe	2b	12.74	.
10	Co	2a	29	Fe	2b	11.04	.
10	Co	2a	30	Fe	2b	2.64	.
10	Co	2a	31	Fe	2a	2.66	.
10	Co	2a	32	Fe	2a	10.68	.
11	Co	2b	12	Co	2b	12.74	.
11	Co	2b	13	Co	2a	2.52	.
11	Co	2b	14	Co	2a	11.21	.
11	Co	2b	15	Co	2a	2.45	.
11	Co	2b	16	Co	2a	11.30	.
11	Co	2b	17	Co	2a	9.47	.
11	Co	2b	18	Co	2a	4.22	.
11	Co	2b	19	Co	2b	3.57	.
11	Co	2b	20	Co	2b	9.22	.
11	Co	2b	21	Fe	2b	7.11	.
11	Co	2b	22	Fe	2b	5.80	.
11	Co	2b	23	Fe	2b	10.91	.
11	Co	2b	24	Fe	2b	2.50	.
11	Co	2b	25	Fe	2a	9.22	.
11	Co	2b	26	Fe	2a	4.42	.
11	Co	2b	27	Fe	2b	7.43	.
11	Co	2b	28	Fe	2b	5.50	.
11	Co	2b	29	Fe	2b	3.30	.
11	Co	2b	30	Fe	2b	9.48	.
11	Co	2b	31	Fe	2a	5.80	.
11	Co	2b	32	Fe	2a	7.57	.
12	Co	2b	13	Co	2a	11.21	.
12	Co	2b	14	Co	2a	2.52	.
12	Co	2b	15	Co	2a	11.30	.
12	Co	2b	16	Co	2a	2.45	.
12	Co	2b	17	Co	2a	4.22	.
12	Co	2b	18	Co	2a	9.47	.
12	Co	2b	19	Co	2b	9.22	.
12	Co	2b	20	Co	2b	3.57	.
12	Co	2b	21	Fe	2b	5.80	.
12	Co	2b	22	Fe	2b	7.11	.
12	Co	2b	23	Fe	2b	2.50	.
12	Co	2b	24	Fe	2b	10.91	.
12	Co	2b	25	Fe	2a	4.42	.
12	Co	2b	26	Fe	2a	9.22	.
12	Co	2b	27	Fe	2b	5.50	.
12	Co	2b	28	Fe	2b	7.43	.
12	Co	2b	29	Fe	2b	9.48	.
12	Co	2b	30	Fe	2b	3.30	.
12	Co	2b	31	Fe	2a	7.57	.
12	Co	2b	32	Fe	2a	5.80	.
13	Co	2a	14	Co	2a	12.74	.
13	Co	2a	15	Co	2a	3.32	.
13	Co	2a	16	Co	2a	9.47	.
13	Co	2a	17	Co	2a	7.59	.
13	Co	2a	18	Co	2a	5.35	.
13	Co	2a	19	Co	2b	2.63	.
13	Co	2a	20	Co	2b	11.05	.
13	Co	2a	21	Fe	2b	9.00	.
13	Co	2a	22	Fe	2b	4.60	.
13	Co	2a	23	Fe	2b	12.72	.
13	Co	2a	24	Fe	2b	2.61	.
13	Co	2a	25	Fe	2a	10.74	.
13	Co	2a	26	Fe	2a	2.62	.
13	Co	2a	27	Fe	2b	6.01	.
13	Co	2a	28	Fe	2b	7.36	.
13	Co	2a	29	Fe	2b	5.34	.
13	Co	2a	30	Fe	2b	8.03	.
13	Co	2a	31	Fe	2a	3.79	.
13	Co	2a	32	Fe	2a	9.00	.
14	Co	2a	15	Co	2a	9.47	.
14	Co	2a	16	Co	2a	3.32	.
14	Co	2a	17	Co	2a	5.35	.
14	Co	2a	18	Co	2a	7.59	.
14	Co	2a	19	Co	2b	11.05	.
14	Co	2a	20	Co	2b	2.63	.
14	Co	2a	21	Fe	2b	4.60	.
14	Co	2a	22	Fe	2b	9.00	.
14	Co	2a	23	Fe	2b	2.61	.
14	Co	2a	24	Fe	2b	12.72	.
14	Co	2a	25	Fe	2a	2.62	.
14	Co	2a	26	Fe	2a	10.74	.
14	Co	2a	27	Fe	2b	7.36	.
14	Co	2a	28	Fe	2b	6.01	.
14	Co	2a	29	Fe	2b	8.03	.
14	Co	2a	30	Fe	2b	5.34	.
14	Co	2a	31	Fe	2a	9.00	.
14	Co	2a	32	Fe	2a	3.79	.
15	Co	2a	16	Co	2a	12.74	.
15	Co	2a	17	Co	2a	10.90	.
15	Co	2a	18	Co	2a	2.51	.
15	Co	2a	19	Co	2b	5.50	.
15	Co	2a	20	Co	2b	7.87	.
15	Co	2a	21	Fe	2b	5.80	.
15	Co	2a	22	Fe	2b	7.57	.
15	Co	2a	23	Fe	2b	9.49	.
15	Co	2a	24	Fe	2b	4.21	.
15	Co	2a	25	Fe	2a	7.43	.
15	Co	2a	26	Fe	2a	5.49	.
15	Co	2a	27	Fe	2b	9.22	.
15	Co	2a	28	Fe	2b	4.42	.
15	Co	2a	29	Fe	2b	2.50	.
15	Co	2a	30	Fe	2b	11.22	.
15	Co	2a	31	Fe	2a	7.11	.
15	Co	2a	32	Fe	2a	5.80	.
16	Co	2a	17	Co	2a	2.51	.
16	Co	2a	18	Co	2a	10.90	.
16	Co	2a	19	Co	2b	7.87	.
16	Co	2a	20	Co	2b	5.50	.
16	Co	2a	21	Fe	2b	7.57	.
16	Co	2a	22	Fe	2b	5.80	.
16	Co	2a	23	Fe	2b	4.21	.
16	Co	2a	24	Fe	2b	9.49	.
16	Co	2a	25	Fe	2a	5.49	.
16	Co	2a	26	Fe	2a	7.43	.
16	Co	2a	27	Fe	2b	4.42	.
16	Co	2a	28	Fe	2b	9.22	.
16	Co	2a	29	Fe	2b	11.22	.
16	Co	2a	30	Fe	2b	2.50	.
16	Co	2a	31	Fe	2a	5.80	.
16	Co	2a	32	Fe	2a	7.11	.
17	Co	2a	18	Co	2a	12.74	.
17	Co	2a	19	Co	2b	6.01	.
17	Co	2a	20	Co	2b	7.36	.
17	Co	2a	21	Fe	2b	9.00	.
17	Co	2a	22	Fe	2b	4.60	.
17	Co	2a	23	Fe	2b	5.33	.
17	Co	2a	24	Fe	2b	8.04	.
17	Co	2a	25	Fe	2a	6.88	.
17	Co	2a	26	Fe	2a	6.01	.
17	Co	2a	27	Fe	2b	2.63	.
17	Co	2a	28	Fe	2b	11.05	.
17	Co	2a	29	Fe	2b	12.73	.
17	Co	2a	30	Fe	2b	2.61	.
17	Co	2a	31	Fe	2a	3.79	.
17	Co	2a	32	Fe	2a	9.00	.
18	Co	2a	19	Co	2b	7.36	.
18	Co	2a	20	Co	2b	6.01	.
18	Co	2a	21	Fe	2b	4.60	.
18	Co	2a	22	Fe	2b	9.00	.
18	Co	2a	23	Fe	2b	8.04	.
18	Co	2a	24	Fe	2b	5.33	.
18	Co	2a	25	Fe	2a	6.01	.
18	Co	2a	26	Fe	2a	6.88	.
18	Co	2a	27	Fe	2b	11.05	.
18	Co	2a	28	Fe	2b	2.63	.
18	Co	2a	29	Fe	2b	2.61	.
18	Co	2a	30	Fe	2b	12.73	.
18	Co	2a	31	Fe	2a	9.00	.
18	Co	2a	32	Fe	2a	3.79	.
19	Co	2b	20	Co	2b	12.74	.
19	Co	2b	21	Fe	2b	10.68	.
19	Co	2b	22	Fe	2b	2.66	.
19	Co	2b	23	Fe	2b	10.72	.
19	Co	2b	24	Fe	2b	2.63	.
19	Co	2b	25	Fe	2a	12.74	.
19	Co	2b	26	Fe	2a	2.61	.
19	Co	2b	27	Fe	2b	3.85	.
19	Co	2b	28	Fe	2b	8.94	.
19	Co	2b	29	Fe	2b	6.87	.
19	Co	2b	30	Fe	2b	6.02	.
19	Co	2b	31	Fe	2a	2.67	.
19	Co	2b	32	Fe	2a	10.99	.
20	Co	2b	21	Fe	2b	2.66	.
20	Co	2b	22	Fe	2b	10.68	.
20	Co	2b	23	Fe	2b	2.63	.
20	Co	2b	24	Fe	2b	10.72	.
20	Co	2b	25	Fe	2a	2.61	.
20	Co	2b	26	Fe	2a	12.74	.
20	Co	2b	27	Fe	2b	8.94	.
20	Co	2b	28	Fe	2b	3.85	.
20	Co	2b	29	Fe	2b	6.02	.
20	Co	2b	30	Fe	2b	6.87	.
20	Co	2b	31	Fe	2a	10.99	.
20	Co	2b	32	Fe	2a	2.67	.
21	Fe	2b	22	Fe	2b	12.74	.
21	Fe	2b	23	Fe	2b	3.81	.
21	Fe	2b	24	Fe	2b	8.99	.
21	Fe	2b	25	Fe	2a	2.67	.
21	Fe	2b	26	Fe	2a	10.99	.
21	Fe	2b	27	Fe	2b	10.68	.
21	Fe	2b	28	Fe	2b	2.66	.
21	Fe	2b	29	Fe	2b	3.81	.
21	Fe	2b	30	Fe	2b	8.99	.
21	Fe	2b	31	Fe	2a	12.74	.
21	Fe	2b	32	Fe	2a	2.61	.
22	Fe	2b	23	Fe	2b	8.99	.
22	Fe	2b	24	Fe	2b	3.81	.
22	Fe	2b	25	Fe	2a	10.99	.
22	Fe	2b	26	Fe	2a	2.67	.
22	Fe	2b	27	Fe	2b	2.66	.
22	Fe	2b	28	Fe	2b	10.68	.
22	Fe	2b	29	Fe	2b	8.99	.
22	Fe	2b	30	Fe	2b	3.81	.
22	Fe	2b	31	Fe	2a	2.61	.
22	Fe	2b	32	Fe	2a	12.74	.
23	Fe	2b	24	Fe	2b	12.74	.
23	Fe	2b	25	Fe	2a	2.63	.
23	Fe	2b	26	Fe	2a	11.04	.
23	Fe	2b	27	Fe	2b	6.87	.
23	Fe	2b	28	Fe	2b	6.02	.
23	Fe	2b	29	Fe	2b	7.61	.
23	Fe	2b	30	Fe	2b	5.32	.
23	Fe	2b	31	Fe	2a	8.99	.
23	Fe	2b	32	Fe	2a	4.61	.
24	Fe	2b	25	Fe	2a	11.04	.
24	Fe	2b	26	Fe	2a	2.63	.
24	Fe	2b	27	Fe	2b	6.02	.
24	Fe	2b	28	Fe	2b	6.87	.
24	Fe	2b	29	Fe	2b	5.32	.
24	Fe	2b	30	Fe	2b	7.61	.
24	Fe	2b	31	Fe	2a	4.61	.
24	Fe	2b	32	Fe	2a	8.99	.
25	Fe	2a	26	Fe	2a	12.74	.
25	Fe	2a	27	Fe	2b	8.94	.
25	Fe	2a	28	Fe	2b	4.66	.
25	Fe	2a	29	Fe	2b	6.03	.
25	Fe	2a	30	Fe	2b	7.35	.
25	Fe	2a	31	Fe	2a	10.67	.
25	Fe	2a	32	Fe	2a	2.67	.
26	Fe	2a	27	Fe	2b	4.66	.
26	Fe	2a	28	Fe	2b	8.94	.
26	Fe	2a	29	Fe	2b	7.35	.
26	Fe	2a	30	Fe	2b	6.03	.
26	Fe	2a	31	Fe	2a	2.67	.
26	Fe	2a	32	Fe	2a	10.67	.
27	Fe	2b	28	Fe	2b	12.74	.
27	Fe	2b	29	Fe	2b	10.73	.
27	Fe	2b	30	Fe	2b	2.63	.
27	Fe	2b	31	Fe	2a	2.67	.
27	Fe	2b	32	Fe	2a	10.99	.
28	Fe	2b	29	Fe	2b	2.63	.
28	Fe	2b	30	Fe	2b	10.73	.
28	Fe	2b	31	Fe	2a	10.99	.
28	Fe	2b	32	Fe	2a	2.67	.
29	Fe	2b	30	Fe	2b	12.74	.
29	Fe	2b	31	Fe	2a	8.99	.
29	Fe	2b	32	Fe	2a	4.61	.
30	Fe	2b	31	Fe	2a	4.61	.
30	Fe	2b	32	Fe	2a	8.99	.
31	Fe	2a	32	Fe	2a	12.74	.

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-471

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)

3.6970

b (Å)

3.6780

c (Å)

25.2094

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

342.786

Density (g/cm3)

8.086

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-7.2 meV/atom

Formation energy above hull

60.2 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

51.61 μB/cell

Averaged magnetic moment

1.61 μB/atom

Magnetic polarization, Js = μ0Ms

1.75 T (= 1392.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.34 MJ/m3 (= 0.74 meV/cell)

Magnetic anisotropy constant, Kb-c

0.47 MJ/m3 (= 1.01 meV/cell)

Magnetic anisotropy constant, Kb-a

0.13 MJ/m3 (= 0.28 meV/cell)

Fe₃Co₄N

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

Fe₃Co₄N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₄N

51.61 μ_B/cell

1.61 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.75 T (= 1392.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.34 MJ/m³ (= 0.74 meV/cell)

Magnetic anisotropy constant, K^b-c

0.47 MJ/m³ (= 1.01 meV/cell)

Magnetic anisotropy constant, K^b-a

0.13 MJ/m³ (= 0.28 meV/cell)