NovoMag Database

Material:

Fe₂Co₅N

ID:

MMD-64

Explore database:

Compounds with the same formula: Fe₂Co₅N (3 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	Fe₂Co₅N
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)	3.7243
b (Å)	3.6952
c (Å)	24.7816
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	341.046
Density (g/cm³)	8.187

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	3.8 meV/atom
Formation energy above hull	54.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₂Co₅N	3 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	50.54 μ_B/cell
Averaged magnetic moment	1.58 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.73 T (= 1376.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	1.56 MJ/m³ (= 3.32 meV/cell)
Magnetic anisotropy constant, K^b-c	1.73 MJ/m³ (= 3.69 meV/cell)
Magnetic anisotropy constant, K^b-a	0.17 MJ/m³ (= 0.37 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.81

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	0.09	.	.
2	N	2a	0.000000	0.500000	0.500000	0.09	.	.
3	N	2a	0.000000	0.000000	0.152560	0.05	.	.
4	N	2a	0.000000	0.500000	0.652560	0.05	.	.
5	Co	2a	0.000000	0.000000	0.792220	1.65	.	.
6	Co	2a	0.000000	0.500000	0.292220	1.65	.	.
7	Co	2b	0.500000	0.000000	0.725830	1.74	.	.
8	Co	2b	0.500000	0.500000	0.225830	1.74	.	.
9	Co	2b	0.500000	0.000000	0.858570	1.62	.	.
10	Co	2b	0.500000	0.500000	0.358570	1.62	.	.
11	Co	2a	0.000000	0.000000	0.502560	1.25	.	.
12	Co	2a	0.000000	0.500000	0.002560	1.25	.	.
13	Co	2a	0.000000	0.000000	0.650490	1.16	.	.
14	Co	2a	0.000000	0.500000	0.150490	1.16	.	.
15	Co	2a	0.000000	0.000000	0.227570	1.33	.	.
16	Co	2a	0.000000	0.500000	0.727570	1.33	.	.
17	Co	2b	0.500000	0.000000	0.002250	1.27	.	.
18	Co	2b	0.500000	0.500000	0.502250	1.27	.	.
19	Co	2a	0.000000	0.000000	0.076300	1.32	.	.
20	Co	2a	0.000000	0.500000	0.576300	1.32	.	.
21	Co	2a	0.000000	0.000000	0.358240	1.61	.	.
22	Co	2a	0.000000	0.500000	0.858240	1.61	.	.
23	Co	2a	0.000000	0.000000	0.925840	1.29	.	.
24	Co	2a	0.000000	0.500000	0.425840	1.29	.	.
25	Fe	2b	0.500000	0.000000	0.576590	2.76	.	.
26	Fe	2b	0.500000	0.500000	0.076590	2.76	.	.
27	Fe	2b	0.500000	0.000000	0.292870	2.42	.	.
28	Fe	2b	0.500000	0.500000	0.792870	2.42	.	.
29	Fe	2b	0.500000	0.000000	0.423830	2.62	.	.
30	Fe	2b	0.500000	0.500000	0.923830	2.62	.	.
31	Fe	2b	0.500000	0.000000	0.152390	1.99	.	.
32	Fe	2b	0.500000	0.500000	0.652390	1.99	.	.

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	12.53	.
1	N	2a	3	N	2a	3.78	.
1	N	2a	4	N	2a	8.81	.
1	N	2a	5	Co	2a	5.15	.
1	N	2a	6	Co	2a	7.47	.
1	N	2a	7	Co	2b	7.04	.
1	N	2a	8	Co	2b	6.18	.
1	N	2a	9	Co	2b	3.97	.
1	N	2a	10	Co	2b	9.27	.
1	N	2a	11	Co	2a	12.33	.
1	N	2a	12	Co	2a	1.85	.
1	N	2a	13	Co	2a	8.66	.
1	N	2a	14	Co	2a	4.16	.
1	N	2a	15	Co	2a	5.64	.
1	N	2a	16	Co	2a	7.00	.
1	N	2a	17	Co	2b	1.86	.
1	N	2a	18	Co	2b	12.61	.
1	N	2a	19	Co	2a	1.89	.
1	N	2a	20	Co	2a	10.66	.
1	N	2a	21	Co	2a	8.88	.
1	N	2a	22	Co	2a	3.97	.
1	N	2a	23	Co	2a	1.84	.
1	N	2a	24	Co	2a	10.71	.
1	N	2a	25	Fe	2b	10.66	.
1	N	2a	26	Fe	2b	3.24	.
1	N	2a	27	Fe	2b	7.49	.
1	N	2a	28	Fe	2b	5.76	.
1	N	2a	29	Fe	2b	10.67	.
1	N	2a	30	Fe	2b	3.23	.
1	N	2a	31	Fe	2b	4.21	.
1	N	2a	32	Fe	2b	9.00	.
2	N	2a	3	N	2a	8.81	.
2	N	2a	4	N	2a	3.78	.
2	N	2a	5	Co	2a	7.47	.
2	N	2a	6	Co	2a	5.15	.
2	N	2a	7	Co	2b	6.18	.
2	N	2a	8	Co	2b	7.04	.
2	N	2a	9	Co	2b	9.27	.
2	N	2a	10	Co	2b	3.97	.
2	N	2a	11	Co	2a	1.85	.
2	N	2a	12	Co	2a	12.33	.
2	N	2a	13	Co	2a	4.16	.
2	N	2a	14	Co	2a	8.66	.
2	N	2a	15	Co	2a	7.00	.
2	N	2a	16	Co	2a	5.64	.
2	N	2a	17	Co	2b	12.61	.
2	N	2a	18	Co	2b	1.86	.
2	N	2a	19	Co	2a	10.66	.
2	N	2a	20	Co	2a	1.89	.
2	N	2a	21	Co	2a	3.97	.
2	N	2a	22	Co	2a	8.88	.
2	N	2a	23	Co	2a	10.71	.
2	N	2a	24	Co	2a	1.84	.
2	N	2a	25	Fe	2b	3.24	.
2	N	2a	26	Fe	2b	10.66	.
2	N	2a	27	Fe	2b	5.76	.
2	N	2a	28	Fe	2b	7.49	.
2	N	2a	29	Fe	2b	3.23	.
2	N	2a	30	Fe	2b	10.67	.
2	N	2a	31	Fe	2b	9.00	.
2	N	2a	32	Fe	2b	4.21	.
3	N	2a	4	N	2a	12.53	.
3	N	2a	5	Co	2a	8.93	.
3	N	2a	6	Co	2a	3.92	.
3	N	2a	7	Co	2b	10.74	.
3	N	2a	8	Co	2b	3.19	.
3	N	2a	9	Co	2b	7.52	.
3	N	2a	10	Co	2b	5.74	.
3	N	2a	11	Co	2a	8.67	.
3	N	2a	12	Co	2a	4.15	.
3	N	2a	13	Co	2a	12.34	.
3	N	2a	14	Co	2a	1.85	.
3	N	2a	15	Co	2a	1.86	.
3	N	2a	16	Co	2a	10.69	.
3	N	2a	17	Co	2b	4.16	.
3	N	2a	18	Co	2b	9.05	.
3	N	2a	19	Co	2a	1.89	.
3	N	2a	20	Co	2a	10.66	.
3	N	2a	21	Co	2a	5.10	.
3	N	2a	22	Co	2a	7.52	.
3	N	2a	23	Co	2a	5.62	.
3	N	2a	24	Co	2a	7.02	.
3	N	2a	25	Fe	2b	10.67	.
3	N	2a	26	Fe	2b	3.23	.
3	N	2a	27	Fe	2b	3.94	.
3	N	2a	28	Fe	2b	9.29	.
3	N	2a	29	Fe	2b	6.98	.
3	N	2a	30	Fe	2b	6.25	.
3	N	2a	31	Fe	2b	1.86	.
3	N	2a	32	Fe	2b	12.66	.
4	N	2a	5	Co	2a	3.92	.
4	N	2a	6	Co	2a	8.93	.
4	N	2a	7	Co	2b	3.19	.
4	N	2a	8	Co	2b	10.74	.
4	N	2a	9	Co	2b	5.74	.
4	N	2a	10	Co	2b	7.52	.
4	N	2a	11	Co	2a	4.15	.
4	N	2a	12	Co	2a	8.67	.
4	N	2a	13	Co	2a	1.85	.
4	N	2a	14	Co	2a	12.34	.
4	N	2a	15	Co	2a	10.69	.
4	N	2a	16	Co	2a	1.86	.
4	N	2a	17	Co	2b	9.05	.
4	N	2a	18	Co	2b	4.16	.
4	N	2a	19	Co	2a	10.66	.
4	N	2a	20	Co	2a	1.89	.
4	N	2a	21	Co	2a	7.52	.
4	N	2a	22	Co	2a	5.10	.
4	N	2a	23	Co	2a	7.02	.
4	N	2a	24	Co	2a	5.62	.
4	N	2a	25	Fe	2b	3.23	.
4	N	2a	26	Fe	2b	10.67	.
4	N	2a	27	Fe	2b	9.29	.
4	N	2a	28	Fe	2b	3.94	.
4	N	2a	29	Fe	2b	6.25	.
4	N	2a	30	Fe	2b	6.98	.
4	N	2a	31	Fe	2b	12.66	.
4	N	2a	32	Fe	2b	1.86	.
5	Co	2a	6	Co	2a	12.53	.
5	Co	2a	7	Co	2b	2.48	.
5	Co	2a	8	Co	2b	11.06	.
5	Co	2a	9	Co	2b	2.48	.
5	Co	2a	10	Co	2b	11.06	.
5	Co	2a	11	Co	2a	7.18	.
5	Co	2a	12	Co	2a	5.53	.
5	Co	2a	13	Co	2a	3.51	.
5	Co	2a	14	Co	2a	9.07	.
5	Co	2a	15	Co	2a	10.79	.
5	Co	2a	16	Co	2a	2.45	.
5	Co	2a	17	Co	2b	5.53	.
5	Co	2a	18	Co	2b	7.65	.
5	Co	2a	19	Co	2a	7.04	.
5	Co	2a	20	Co	2a	5.66	.
5	Co	2a	21	Co	2a	10.75	.
5	Co	2a	22	Co	2a	2.47	.
5	Co	2a	23	Co	2a	3.31	.
5	Co	2a	24	Co	2a	9.27	.
5	Co	2a	25	Fe	2b	5.66	.
5	Co	2a	26	Fe	2b	7.52	.
5	Co	2a	27	Fe	2b	12.51	.
5	Co	2a	28	Fe	2b	2.62	.
5	Co	2a	29	Fe	2b	9.32	.
5	Co	2a	30	Fe	2b	4.19	.
5	Co	2a	31	Fe	2b	9.12	.
5	Co	2a	32	Fe	2b	4.35	.
6	Co	2a	7	Co	2b	11.06	.
6	Co	2a	8	Co	2b	2.48	.
6	Co	2a	9	Co	2b	11.06	.
6	Co	2a	10	Co	2b	2.48	.
6	Co	2a	11	Co	2a	5.53	.
6	Co	2a	12	Co	2a	7.18	.
6	Co	2a	13	Co	2a	9.07	.
6	Co	2a	14	Co	2a	3.51	.
6	Co	2a	15	Co	2a	2.45	.
6	Co	2a	16	Co	2a	10.79	.
6	Co	2a	17	Co	2b	7.65	.
6	Co	2a	18	Co	2b	5.53	.
6	Co	2a	19	Co	2a	5.66	.
6	Co	2a	20	Co	2a	7.04	.
6	Co	2a	21	Co	2a	2.47	.
6	Co	2a	22	Co	2a	10.75	.
6	Co	2a	23	Co	2a	9.27	.
6	Co	2a	24	Co	2a	3.31	.
6	Co	2a	25	Fe	2b	7.52	.
6	Co	2a	26	Fe	2b	5.66	.
6	Co	2a	27	Fe	2b	2.62	.
6	Co	2a	28	Fe	2b	12.51	.
6	Co	2a	29	Fe	2b	4.19	.
6	Co	2a	30	Fe	2b	9.32	.
6	Co	2a	31	Fe	2b	4.35	.
6	Co	2a	32	Fe	2b	9.12	.
7	Co	2b	8	Co	2b	12.53	.
7	Co	2b	9	Co	2b	3.29	.
7	Co	2b	10	Co	2b	9.29	.
7	Co	2b	11	Co	2a	5.84	.
7	Co	2b	12	Co	2a	7.34	.
7	Co	2b	13	Co	2a	2.64	.
7	Co	2b	14	Co	2a	10.85	.
7	Co	2b	15	Co	2a	12.49	.
7	Co	2b	16	Co	2a	2.62	.
7	Co	2b	17	Co	2b	6.85	.
7	Co	2b	18	Co	2b	5.84	.
7	Co	2b	19	Co	2a	8.88	.
7	Co	2b	20	Co	2a	4.54	.
7	Co	2b	21	Co	2a	9.30	.
7	Co	2b	22	Co	2a	4.20	.
7	Co	2b	23	Co	2a	5.29	.
7	Co	2b	24	Co	2a	7.88	.
7	Co	2b	25	Fe	2b	3.70	.
7	Co	2b	26	Fe	2b	8.89	.
7	Co	2b	27	Fe	2b	10.73	.
7	Co	2b	28	Fe	2b	2.48	.
7	Co	2b	29	Fe	2b	7.48	.
7	Co	2b	30	Fe	2b	5.24	.
7	Co	2b	31	Fe	2b	10.57	.
7	Co	2b	32	Fe	2b	2.59	.
8	Co	2b	9	Co	2b	9.29	.
8	Co	2b	10	Co	2b	3.29	.
8	Co	2b	11	Co	2a	7.34	.
8	Co	2b	12	Co	2a	5.84	.
8	Co	2b	13	Co	2a	10.85	.
8	Co	2b	14	Co	2a	2.64	.
8	Co	2b	15	Co	2a	2.62	.
8	Co	2b	16	Co	2a	12.49	.
8	Co	2b	17	Co	2b	5.84	.
8	Co	2b	18	Co	2b	6.85	.
8	Co	2b	19	Co	2a	4.54	.
8	Co	2b	20	Co	2a	8.88	.
8	Co	2b	21	Co	2a	4.20	.
8	Co	2b	22	Co	2a	9.30	.
8	Co	2b	23	Co	2a	7.88	.
8	Co	2b	24	Co	2a	5.29	.
8	Co	2b	25	Fe	2b	8.89	.
8	Co	2b	26	Fe	2b	3.70	.
8	Co	2b	27	Fe	2b	2.48	.
8	Co	2b	28	Fe	2b	10.73	.
8	Co	2b	29	Fe	2b	5.24	.
8	Co	2b	30	Fe	2b	7.48	.
8	Co	2b	31	Fe	2b	2.59	.
8	Co	2b	32	Fe	2b	10.57	.
9	Co	2b	10	Co	2b	12.53	.
9	Co	2b	11	Co	2a	9.02	.
9	Co	2b	12	Co	2a	4.43	.
9	Co	2b	13	Co	2a	5.48	.
9	Co	2b	14	Co	2a	7.70	.
9	Co	2b	15	Co	2a	9.33	.
9	Co	2b	16	Co	2a	4.17	.
9	Co	2b	17	Co	2b	3.56	.
9	Co	2b	18	Co	2b	9.02	.
9	Co	2b	19	Co	2a	5.71	.
9	Co	2b	20	Co	2a	7.47	.
9	Co	2b	21	Co	2a	12.52	.
9	Co	2b	22	Co	2a	2.62	.
9	Co	2b	23	Co	2a	2.50	.
9	Co	2b	24	Co	2a	11.04	.
9	Co	2b	25	Fe	2b	6.99	.
9	Co	2b	26	Fe	2b	5.71	.
9	Co	2b	27	Fe	2b	10.76	.
9	Co	2b	28	Fe	2b	2.46	.
9	Co	2b	29	Fe	2b	10.77	.
9	Co	2b	30	Fe	2b	2.46	.
9	Co	2b	31	Fe	2b	7.28	.
9	Co	2b	32	Fe	2b	5.43	.
10	Co	2b	11	Co	2a	4.43	.
10	Co	2b	12	Co	2a	9.02	.
10	Co	2b	13	Co	2a	7.70	.
10	Co	2b	14	Co	2a	5.48	.
10	Co	2b	15	Co	2a	4.17	.
10	Co	2b	16	Co	2a	9.33	.
10	Co	2b	17	Co	2b	9.02	.
10	Co	2b	18	Co	2b	3.56	.
10	Co	2b	19	Co	2a	7.47	.
10	Co	2b	20	Co	2a	5.71	.
10	Co	2b	21	Co	2a	2.62	.
10	Co	2b	22	Co	2a	12.52	.
10	Co	2b	23	Co	2a	11.04	.
10	Co	2b	24	Co	2a	2.50	.
10	Co	2b	25	Fe	2b	5.71	.
10	Co	2b	26	Fe	2b	6.99	.
10	Co	2b	27	Fe	2b	2.46	.
10	Co	2b	28	Fe	2b	10.76	.
10	Co	2b	29	Fe	2b	2.46	.
10	Co	2b	30	Fe	2b	10.77	.
10	Co	2b	31	Fe	2b	5.43	.
10	Co	2b	32	Fe	2b	7.28	.
11	Co	2a	12	Co	2a	12.53	.
11	Co	2a	13	Co	2a	3.67	.
11	Co	2a	14	Co	2a	8.92	.
11	Co	2a	15	Co	2a	6.81	.
11	Co	2a	16	Co	2a	5.87	.
11	Co	2a	17	Co	2b	12.52	.
11	Co	2a	18	Co	2b	2.62	.
11	Co	2a	19	Co	2a	10.56	.
11	Co	2a	20	Co	2a	2.60	.
11	Co	2a	21	Co	2a	3.58	.
11	Co	2a	22	Co	2a	9.01	.
11	Co	2a	23	Co	2a	10.49	.
11	Co	2a	24	Co	2a	2.65	.
11	Co	2a	25	Fe	2b	2.61	.
11	Co	2a	26	Fe	2b	10.88	.
11	Co	2a	27	Fe	2b	5.52	.
11	Co	2a	28	Fe	2b	7.66	.
11	Co	2a	29	Fe	2b	2.70	.
11	Co	2a	30	Fe	2b	10.76	.
11	Co	2a	31	Fe	2b	8.88	.
11	Co	2a	32	Fe	2b	4.55	.
12	Co	2a	13	Co	2a	8.92	.
12	Co	2a	14	Co	2a	3.67	.
12	Co	2a	15	Co	2a	5.87	.
12	Co	2a	16	Co	2a	6.81	.
12	Co	2a	17	Co	2b	2.62	.
12	Co	2a	18	Co	2b	12.52	.
12	Co	2a	19	Co	2a	2.60	.
12	Co	2a	20	Co	2a	10.56	.
12	Co	2a	21	Co	2a	9.01	.
12	Co	2a	22	Co	2a	3.58	.
12	Co	2a	23	Co	2a	2.65	.
12	Co	2a	24	Co	2a	10.49	.
12	Co	2a	25	Fe	2b	10.88	.
12	Co	2a	26	Fe	2b	2.61	.
12	Co	2a	27	Fe	2b	7.66	.
12	Co	2a	28	Fe	2b	5.52	.
12	Co	2a	29	Fe	2b	10.76	.
12	Co	2a	30	Fe	2b	2.70	.
12	Co	2a	31	Fe	2b	4.55	.
12	Co	2a	32	Fe	2b	8.88	.
13	Co	2a	14	Co	2a	12.53	.
13	Co	2a	15	Co	2a	10.48	.
13	Co	2a	16	Co	2a	2.66	.
13	Co	2a	17	Co	2b	8.91	.
13	Co	2a	18	Co	2b	4.51	.
13	Co	2a	19	Co	2a	10.55	.
13	Co	2a	20	Co	2a	2.61	.
13	Co	2a	21	Co	2a	7.24	.
13	Co	2a	22	Co	2a	5.47	.
13	Co	2a	23	Co	2a	6.82	.
13	Co	2a	24	Co	2a	5.87	.
13	Co	2a	25	Fe	2b	2.61	.
13	Co	2a	26	Fe	2b	10.88	.
13	Co	2a	27	Fe	2b	9.06	.
13	Co	2a	28	Fe	2b	4.40	.
13	Co	2a	29	Fe	2b	5.92	.
13	Co	2a	30	Fe	2b	7.26	.
13	Co	2a	31	Fe	2b	12.48	.
13	Co	2a	32	Fe	2b	2.62	.
14	Co	2a	15	Co	2a	2.66	.
14	Co	2a	16	Co	2a	10.48	.
14	Co	2a	17	Co	2b	4.51	.
14	Co	2a	18	Co	2b	8.91	.
14	Co	2a	19	Co	2a	2.61	.
14	Co	2a	20	Co	2a	10.55	.
14	Co	2a	21	Co	2a	5.47	.
14	Co	2a	22	Co	2a	7.24	.
14	Co	2a	23	Co	2a	5.87	.
14	Co	2a	24	Co	2a	6.82	.
14	Co	2a	25	Fe	2b	10.88	.
14	Co	2a	26	Fe	2b	2.61	.
14	Co	2a	27	Fe	2b	4.40	.
14	Co	2a	28	Fe	2b	9.06	.
14	Co	2a	29	Fe	2b	7.26	.
14	Co	2a	30	Fe	2b	5.92	.
14	Co	2a	31	Fe	2b	2.62	.
14	Co	2a	32	Fe	2b	12.48	.
15	Co	2a	16	Co	2a	12.53	.
15	Co	2a	17	Co	2b	5.89	.
15	Co	2a	18	Co	2b	7.29	.
15	Co	2a	19	Co	2a	3.75	.
15	Co	2a	20	Co	2a	8.84	.
15	Co	2a	21	Co	2a	3.24	.
15	Co	2a	22	Co	2a	9.34	.
15	Co	2a	23	Co	2a	7.48	.
15	Co	2a	24	Co	2a	5.25	.
15	Co	2a	25	Fe	2b	8.85	.
15	Co	2a	26	Fe	2b	4.57	.
15	Co	2a	27	Fe	2b	2.47	.
15	Co	2a	28	Fe	2b	11.09	.
15	Co	2a	29	Fe	2b	5.21	.
15	Co	2a	30	Fe	2b	7.97	.
15	Co	2a	31	Fe	2b	2.63	.
15	Co	2a	32	Fe	2b	10.85	.
16	Co	2a	17	Co	2b	7.29	.
16	Co	2a	18	Co	2b	5.89	.
16	Co	2a	19	Co	2a	8.84	.
16	Co	2a	20	Co	2a	3.75	.
16	Co	2a	21	Co	2a	9.34	.
16	Co	2a	22	Co	2a	3.24	.
16	Co	2a	23	Co	2a	5.25	.
16	Co	2a	24	Co	2a	7.48	.
16	Co	2a	25	Fe	2b	4.57	.
16	Co	2a	26	Fe	2b	8.85	.
16	Co	2a	27	Fe	2b	11.09	.
16	Co	2a	28	Fe	2b	2.47	.
16	Co	2a	29	Fe	2b	7.97	.
16	Co	2a	30	Fe	2b	5.21	.
16	Co	2a	31	Fe	2b	10.85	.
16	Co	2a	32	Fe	2b	2.63	.
17	Co	2b	18	Co	2b	12.53	.
17	Co	2b	19	Co	2a	2.61	.
17	Co	2b	20	Co	2a	10.88	.
17	Co	2b	21	Co	2a	9.02	.
17	Co	2b	22	Co	2a	4.43	.
17	Co	2b	23	Co	2a	2.66	.
17	Co	2b	24	Co	2a	10.82	.
17	Co	2b	25	Fe	2b	10.55	.
17	Co	2b	26	Fe	2b	2.61	.
17	Co	2b	27	Fe	2b	7.20	.
17	Co	2b	28	Fe	2b	5.51	.
17	Co	2b	29	Fe	2b	10.45	.
17	Co	2b	30	Fe	2b	2.68	.
17	Co	2b	31	Fe	2b	3.72	.
17	Co	2b	32	Fe	2b	8.86	.
18	Co	2b	19	Co	2a	10.88	.
18	Co	2b	20	Co	2a	2.61	.
18	Co	2b	21	Co	2a	4.43	.
18	Co	2b	22	Co	2a	9.02	.
18	Co	2b	23	Co	2a	10.82	.
18	Co	2b	24	Co	2a	2.66	.
18	Co	2b	25	Fe	2b	2.61	.
18	Co	2b	26	Fe	2b	10.55	.
18	Co	2b	27	Fe	2b	5.51	.
18	Co	2b	28	Fe	2b	7.20	.
18	Co	2b	29	Fe	2b	2.68	.
18	Co	2b	30	Fe	2b	10.45	.
18	Co	2b	31	Fe	2b	8.86	.
18	Co	2b	32	Fe	2b	3.72	.
19	Co	2a	20	Co	2a	12.53	.
19	Co	2a	21	Co	2a	6.99	.
19	Co	2a	22	Co	2a	5.71	.
19	Co	2a	23	Co	2a	3.73	.
19	Co	2a	24	Co	2a	8.86	.
19	Co	2a	25	Fe	2b	12.52	.
19	Co	2a	26	Fe	2b	2.62	.
19	Co	2a	27	Fe	2b	5.68	.
19	Co	2a	28	Fe	2b	7.50	.
19	Co	2a	29	Fe	2b	8.81	.
19	Co	2a	30	Fe	2b	4.60	.
19	Co	2a	31	Fe	2b	2.65	.
19	Co	2a	32	Fe	2b	10.83	.
20	Co	2a	21	Co	2a	5.71	.
20	Co	2a	22	Co	2a	6.99	.
20	Co	2a	23	Co	2a	8.86	.
20	Co	2a	24	Co	2a	3.73	.
20	Co	2a	25	Fe	2b	2.62	.
20	Co	2a	26	Fe	2b	12.52	.
20	Co	2a	27	Fe	2b	7.50	.
20	Co	2a	28	Fe	2b	5.68	.
20	Co	2a	29	Fe	2b	4.60	.
20	Co	2a	30	Fe	2b	8.81	.
20	Co	2a	31	Fe	2b	10.83	.
20	Co	2a	32	Fe	2b	2.65	.
21	Co	2a	22	Co	2a	12.53	.
21	Co	2a	23	Co	2a	10.72	.
21	Co	2a	24	Co	2a	2.49	.
21	Co	2a	25	Fe	2b	5.72	.
21	Co	2a	26	Fe	2b	7.46	.
21	Co	2a	27	Fe	2b	2.47	.
21	Co	2a	28	Fe	2b	11.09	.
21	Co	2a	29	Fe	2b	2.47	.
21	Co	2a	30	Fe	2b	11.08	.
21	Co	2a	31	Fe	2b	5.43	.
21	Co	2a	32	Fe	2b	7.75	.
22	Co	2a	23	Co	2a	2.49	.
22	Co	2a	24	Co	2a	10.72	.
22	Co	2a	25	Fe	2b	7.46	.
22	Co	2a	26	Fe	2b	5.72	.
22	Co	2a	27	Fe	2b	11.09	.
22	Co	2a	28	Fe	2b	2.47	.
22	Co	2a	29	Fe	2b	11.08	.
22	Co	2a	30	Fe	2b	2.47	.
22	Co	2a	31	Fe	2b	7.75	.
22	Co	2a	32	Fe	2b	5.43	.
23	Co	2a	24	Co	2a	12.53	.
23	Co	2a	25	Fe	2b	8.85	.
23	Co	2a	26	Fe	2b	4.56	.
23	Co	2a	27	Fe	2b	9.28	.
23	Co	2a	28	Fe	2b	4.21	.
23	Co	2a	29	Fe	2b	12.48	.
23	Co	2a	30	Fe	2b	2.62	.
23	Co	2a	31	Fe	2b	5.92	.
23	Co	2a	32	Fe	2b	7.27	.
24	Co	2a	25	Fe	2b	4.56	.
24	Co	2a	26	Fe	2b	8.85	.
24	Co	2a	27	Fe	2b	4.21	.
24	Co	2a	28	Fe	2b	9.28	.
24	Co	2a	29	Fe	2b	2.62	.
24	Co	2a	30	Fe	2b	12.48	.
24	Co	2a	31	Fe	2b	7.27	.
24	Co	2a	32	Fe	2b	5.92	.
25	Fe	2b	26	Fe	2b	12.53	.
25	Fe	2b	27	Fe	2b	7.03	.
25	Fe	2b	28	Fe	2b	5.67	.
25	Fe	2b	29	Fe	2b	3.79	.
25	Fe	2b	30	Fe	2b	8.80	.
25	Fe	2b	31	Fe	2b	10.51	.
25	Fe	2b	32	Fe	2b	2.63	.
26	Fe	2b	27	Fe	2b	5.67	.
26	Fe	2b	28	Fe	2b	7.03	.
26	Fe	2b	29	Fe	2b	8.80	.
26	Fe	2b	30	Fe	2b	3.79	.
26	Fe	2b	31	Fe	2b	2.63	.
26	Fe	2b	32	Fe	2b	10.51	.
27	Fe	2b	28	Fe	2b	12.53	.
27	Fe	2b	29	Fe	2b	3.25	.
27	Fe	2b	30	Fe	2b	9.33	.
27	Fe	2b	31	Fe	2b	3.48	.
27	Fe	2b	32	Fe	2b	9.10	.
28	Fe	2b	29	Fe	2b	9.33	.
28	Fe	2b	30	Fe	2b	3.25	.
28	Fe	2b	31	Fe	2b	9.10	.
28	Fe	2b	32	Fe	2b	3.48	.
29	Fe	2b	30	Fe	2b	12.53	.
29	Fe	2b	31	Fe	2b	6.73	.
29	Fe	2b	32	Fe	2b	5.96	.
30	Fe	2b	31	Fe	2b	5.96	.
30	Fe	2b	32	Fe	2b	6.73	.
31	Fe	2b	32	Fe	2b	12.53	.

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, 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:

Fe2Co5N

ID:

MMD-64

Explore database:

Compounds with the same formula: Fe2Co5N (3 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

Fe2Co5N

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)

3.7243

b (Å)

3.6952

c (Å)

24.7816

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

341.046

Density (g/cm3)

8.187

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

3.8 meV/atom

Formation energy above hull

54.1 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe2Co5N

3 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

50.54 μB/cell

Averaged magnetic moment

1.58 μB/atom

Magnetic polarization, Js = μ0Ms

1.73 T (= 1376.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

1.56 MJ/m3 (= 3.32 meV/cell)

Magnetic anisotropy constant, Kb-c

1.73 MJ/m3 (= 3.69 meV/cell)

Magnetic anisotropy constant, Kb-a

0.17 MJ/m3 (= 0.37 meV/cell)

Fe₂Co₅N

Compounds with the same formula: Fe₂Co₅N (3 entries found)

Fe₂Co₅N

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₂Co₅N

50.54 μ_B/cell

1.58 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.73 T (= 1376.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

1.56 MJ/m³ (= 3.32 meV/cell)

Magnetic anisotropy constant, K^b-c

1.73 MJ/m³ (= 3.69 meV/cell)

Magnetic anisotropy constant, K^b-a

0.17 MJ/m³ (= 0.37 meV/cell)