NovoMag Database

Material:

Mn₈Fe₃N₈

ID:

MMD-2702

Explore database:

Compounds with the same formula: Mn₈Fe₃N₈ (1 entry found)

Compounds with the same elements: Mn-Fe-N (15 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Mn₈Fe₃N₈
The number of formula units per unit cell	2
The total number of atoms per unit cell	38
The number of inequivalent sites per unit cell	10
Structure search	MP

Lattice parameters:

a (Å)	14.3777
b (Å)	4.0319
c (Å)	6.3941
α (deg.)	90.000
β (deg.)	105.968
γ (deg.)	90.000
Volume (Å³)	356.363
Density (g/cm³)	6.701

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-151.7 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Mn₈Fe₃N₈	1 entry found
Compounds with the same elements: Mn-Fe-N	15 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Fe-N system	38 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	53.25 μ_B/cell
Averaged magnetic moment	1.40 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.74 T (= 1384.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.87 MJ/m³ (= 1.93 meV/cell)
Magnetic anisotropy constant, K^b-c	0.50 MJ/m³ (= 1.10 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.37 MJ/m³ (= -0.83 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.60

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	Mn	4i	0.955700	0.000000	0.777727	2.25	.	.
2	Mn	4i	0.544301	0.500000	0.222273	2.25	.	.
3	Mn	4i	0.681144	0.000000	0.417845	2.22	.	.
4	Mn	4i	0.818856	0.500000	0.582155	2.22	.	.
5	Mn	4i	0.598292	0.000000	0.965033	2.41	.	.
6	Mn	4i	0.901708	0.500000	0.034967	2.41	.	.
7	Mn	4i	0.640606	0.500000	0.690753	2.35	.	.
8	Mn	4i	0.859394	0.000000	0.309247	2.35	.	.
9	Mn	4i	0.455700	0.500000	0.777727	2.25	.	.
10	Mn	4i	0.044301	0.000000	0.222273	2.25	.	.
11	Mn	4i	0.181144	0.500000	0.417845	2.22	.	.
12	Mn	4i	0.318856	0.000000	0.582155	2.22	.	.
13	Mn	4i	0.098292	0.500000	0.965033	2.41	.	.
14	Mn	4i	0.401708	0.000000	0.034967	2.41	.	.
15	Mn	4i	0.140606	0.000000	0.690753	2.35	.	.
16	Mn	4i	0.359394	0.500000	0.309247	2.35	.	.
17	Fe	2d	0.000000	0.500000	0.500000	1.78	.	.
18	Fe	2d	0.773013	0.000000	0.855071	1.86	.	.
19	Fe	4i	0.726987	0.500000	0.144929	1.86	.	.
20	Fe	4i	0.500000	0.000000	0.500000	1.78	.	.
21	Fe	4i	0.273013	0.500000	0.855071	1.86	.	.
22	Fe	4i	0.226987	0.000000	0.144929	1.86	.	.
23	N	4i	0.904931	0.000000	0.042444	0.01	.	.
24	N	4i	0.595069	0.500000	0.957556	0.01	.	.
25	N	4i	0.820162	0.000000	0.585313	0.03	.	.
26	N	4i	0.679838	0.500000	0.414687	0.03	.	.
27	N	4i	0.637354	0.000000	0.686753	0.01	.	.
28	N	4i	0.862646	0.500000	0.313247	0.01	.	.
29	N	4i	0.956414	0.500000	0.770195	0.03	.	.
30	N	4i	0.543586	0.000000	0.229805	0.03	.	.
31	N	4i	0.404931	0.500000	0.042444	0.01	.	.
32	N	4i	0.095069	0.000000	0.957556	0.01	.	.
33	N	4i	0.320162	0.500000	0.585313	0.03	.	.
34	N	4i	0.179838	0.000000	0.414687	0.03	.	.
35	N	4i	0.137354	0.500000	0.686753	0.01	.	.
36	N	4i	0.362646	0.000000	0.313247	0.01	.	.
37	N	4i	0.456414	0.000000	0.770195	0.03	.	.
38	N	4i	0.043586	0.500000	0.229805	0.03	.	.

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	Mn	4i	2	Mn	4i	6.33	.
1	Mn	4i	3	Mn	4i	3.98	.
1	Mn	4i	4	Mn	4i	2.85	.
1	Mn	4i	5	Mn	4i	5.59	.
1	Mn	4i	6	Mn	4i	2.84	.
1	Mn	4i	7	Mn	4i	4.85	.
1	Mn	4i	8	Mn	4i	2.93	.
1	Mn	4i	9	Mn	4i	7.47	.
1	Mn	4i	10	Mn	4i	2.78	.
1	Mn	4i	11	Mn	4i	4.90	.
1	Mn	4i	12	Mn	4i	5.69	.
1	Mn	4i	13	Mn	4i	2.89	.
1	Mn	4i	14	Mn	4i	6.17	.
1	Mn	4i	15	Mn	4i	2.86	.
1	Mn	4i	16	Mn	4i	6.20	.
1	Mn	4i	17	Fe	2d	2.87	.
1	Mn	4i	18	Fe	2d	2.80	.
1	Mn	4i	19	Fe	4i	4.89	.
1	Mn	4i	20	Fe	4i	6.30	.
1	Mn	4i	21	Fe	4i	4.89	.
1	Mn	4i	22	Fe	4i	3.96	.
1	Mn	4i	23	N	4i	2.02	.
1	Mn	4i	24	N	4i	5.96	.
1	Mn	4i	25	N	4i	2.00	.
1	Mn	4i	26	N	4i	4.49	.
1	Mn	4i	27	N	4i	4.45	.
1	Mn	4i	28	N	4i	3.53	.
1	Mn	4i	29	N	4i	2.02	.
1	Mn	4i	30	N	4i	6.00	.
1	Mn	4i	31	N	4i	6.53	.
1	Mn	4i	32	N	4i	2.02	.
1	Mn	4i	33	N	4i	6.05	.
1	Mn	4i	34	N	4i	4.44	.
1	Mn	4i	35	N	4i	3.47	.
1	Mn	4i	36	N	4i	5.91	.
1	Mn	4i	37	N	4i	7.17	.
1	Mn	4i	38	N	4i	3.47	.
2	Mn	4i	3	Mn	4i	2.85	.
2	Mn	4i	4	Mn	4i	3.98	.
2	Mn	4i	5	Mn	4i	2.84	.
2	Mn	4i	6	Mn	4i	5.59	.
2	Mn	4i	7	Mn	4i	2.93	.
2	Mn	4i	8	Mn	4i	4.85	.
2	Mn	4i	9	Mn	4i	2.78	.
2	Mn	4i	10	Mn	4i	7.47	.
2	Mn	4i	11	Mn	4i	5.69	.
2	Mn	4i	12	Mn	4i	4.90	.
2	Mn	4i	13	Mn	4i	6.17	.
2	Mn	4i	14	Mn	4i	2.89	.
2	Mn	4i	15	Mn	4i	6.20	.
2	Mn	4i	16	Mn	4i	2.86	.
2	Mn	4i	17	Fe	2d	6.30	.
2	Mn	4i	18	Fe	2d	4.89	.
2	Mn	4i	19	Fe	4i	2.80	.
2	Mn	4i	20	Fe	4i	2.87	.
2	Mn	4i	21	Fe	4i	3.96	.
2	Mn	4i	22	Fe	4i	4.89	.
2	Mn	4i	23	N	4i	5.96	.
2	Mn	4i	24	N	4i	2.02	.
2	Mn	4i	25	N	4i	4.49	.
2	Mn	4i	26	N	4i	2.00	.
2	Mn	4i	27	N	4i	3.53	.
2	Mn	4i	28	N	4i	4.45	.
2	Mn	4i	29	N	4i	6.00	.
2	Mn	4i	30	N	4i	2.02	.
2	Mn	4i	31	N	4i	2.02	.
2	Mn	4i	32	N	4i	6.53	.
2	Mn	4i	33	N	4i	4.44	.
2	Mn	4i	34	N	4i	6.05	.
2	Mn	4i	35	N	4i	5.91	.
2	Mn	4i	36	N	4i	3.47	.
2	Mn	4i	37	N	4i	3.47	.
2	Mn	4i	38	N	4i	7.17	.
3	Mn	4i	4	Mn	4i	2.82	.
3	Mn	4i	5	Mn	4i	2.81	.
3	Mn	4i	6	Mn	4i	4.78	.
3	Mn	4i	7	Mn	4i	2.83	.
3	Mn	4i	8	Mn	4i	2.83	.
3	Mn	4i	9	Mn	4i	4.90	.
3	Mn	4i	10	Mn	4i	5.69	.
3	Mn	4i	11	Mn	4i	7.47	.
3	Mn	4i	12	Mn	4i	5.59	.
3	Mn	4i	13	Mn	4i	6.38	.
3	Mn	4i	14	Mn	4i	4.09	.
3	Mn	4i	15	Mn	4i	6.35	.
3	Mn	4i	16	Mn	4i	4.92	.
3	Mn	4i	17	Fe	2d	4.90	.
3	Mn	4i	18	Fe	2d	2.74	.
3	Mn	4i	19	Fe	4i	2.86	.
3	Mn	4i	20	Fe	4i	2.79	.
3	Mn	4i	21	Fe	4i	6.31	.
3	Mn	4i	22	Fe	4i	6.28	.
3	Mn	4i	23	N	4i	4.39	.
3	Mn	4i	24	N	4i	3.50	.
3	Mn	4i	25	N	4i	1.99	.
3	Mn	4i	26	N	4i	2.02	.
3	Mn	4i	27	N	4i	1.99	.
3	Mn	4i	28	N	4i	3.50	.
3	Mn	4i	29	N	4i	4.46	.
3	Mn	4i	30	N	4i	2.01	.
3	Mn	4i	31	N	4i	4.51	.
3	Mn	4i	32	N	4i	6.00	.
3	Mn	4i	33	N	4i	5.93	.
3	Mn	4i	34	N	4i	7.18	.
3	Mn	4i	35	N	4i	6.62	.
3	Mn	4i	36	N	4i	4.44	.
3	Mn	4i	37	N	4i	4.42	.
3	Mn	4i	38	N	4i	6.01	.
4	Mn	4i	5	Mn	4i	4.78	.
4	Mn	4i	6	Mn	4i	2.81	.
4	Mn	4i	7	Mn	4i	2.83	.
4	Mn	4i	8	Mn	4i	2.83	.
4	Mn	4i	9	Mn	4i	5.69	.
4	Mn	4i	10	Mn	4i	4.90	.
4	Mn	4i	11	Mn	4i	5.59	.
4	Mn	4i	12	Mn	4i	7.47	.
4	Mn	4i	13	Mn	4i	4.09	.
4	Mn	4i	14	Mn	4i	6.38	.
4	Mn	4i	15	Mn	4i	4.92	.
4	Mn	4i	16	Mn	4i	6.35	.
4	Mn	4i	17	Fe	2d	2.79	.
4	Mn	4i	18	Fe	2d	2.86	.
4	Mn	4i	19	Fe	4i	2.74	.
4	Mn	4i	20	Fe	4i	4.90	.
4	Mn	4i	21	Fe	4i	6.28	.
4	Mn	4i	22	Fe	4i	6.31	.
4	Mn	4i	23	N	4i	3.50	.
4	Mn	4i	24	N	4i	4.39	.
4	Mn	4i	25	N	4i	2.02	.
4	Mn	4i	26	N	4i	1.99	.
4	Mn	4i	27	N	4i	3.50	.
4	Mn	4i	28	N	4i	1.99	.
4	Mn	4i	29	N	4i	2.01	.
4	Mn	4i	30	N	4i	4.46	.
4	Mn	4i	31	N	4i	6.00	.
4	Mn	4i	32	N	4i	4.51	.
4	Mn	4i	33	N	4i	7.18	.
4	Mn	4i	34	N	4i	5.93	.
4	Mn	4i	35	N	4i	4.44	.
4	Mn	4i	36	N	4i	6.62	.
4	Mn	4i	37	N	4i	6.01	.
4	Mn	4i	38	N	4i	4.42	.
5	Mn	4i	6	Mn	4i	4.71	.
5	Mn	4i	7	Mn	4i	2.85	.
5	Mn	4i	8	Mn	4i	3.79	.
5	Mn	4i	9	Mn	4i	2.89	.
5	Mn	4i	10	Mn	4i	6.17	.
5	Mn	4i	11	Mn	4i	6.38	.
5	Mn	4i	12	Mn	4i	4.09	.
5	Mn	4i	13	Mn	4i	7.47	.
5	Mn	4i	14	Mn	4i	2.98	.
5	Mn	4i	15	Mn	4i	6.33	.
5	Mn	4i	16	Mn	4i	4.99	.
5	Mn	4i	17	Fe	2d	6.18	.
5	Mn	4i	18	Fe	2d	2.79	.
5	Mn	4i	19	Fe	4i	2.76	.
5	Mn	4i	20	Fe	4i	2.92	.
5	Mn	4i	21	Fe	4i	4.96	.
5	Mn	4i	22	Fe	4i	5.76	.
5	Mn	4i	23	N	4i	4.30	.
5	Mn	4i	24	N	4i	2.02	.
5	Mn	4i	25	N	4i	4.35	.
5	Mn	4i	26	N	4i	3.44	.
5	Mn	4i	27	N	4i	2.01	.
5	Mn	4i	28	N	4i	4.34	.
5	Mn	4i	29	N	4i	5.97	.
5	Mn	4i	30	N	4i	2.05	.
5	Mn	4i	31	N	4i	3.58	.
5	Mn	4i	32	N	4i	7.16	.
5	Mn	4i	33	N	4i	4.54	.
5	Mn	4i	34	N	4i	6.08	.
5	Mn	4i	35	N	4i	6.68	.
5	Mn	4i	36	N	4i	4.54	.
5	Mn	4i	37	N	4i	2.08	.
5	Mn	4i	38	N	4i	6.48	.
6	Mn	4i	7	Mn	4i	3.79	.
6	Mn	4i	8	Mn	4i	2.85	.
6	Mn	4i	9	Mn	4i	6.17	.
6	Mn	4i	10	Mn	4i	2.89	.
6	Mn	4i	11	Mn	4i	4.09	.
6	Mn	4i	12	Mn	4i	6.38	.
6	Mn	4i	13	Mn	4i	2.98	.
6	Mn	4i	14	Mn	4i	7.47	.
6	Mn	4i	15	Mn	4i	4.99	.
6	Mn	4i	16	Mn	4i	6.33	.
6	Mn	4i	17	Fe	2d	2.92	.
6	Mn	4i	18	Fe	2d	2.76	.
6	Mn	4i	19	Fe	4i	2.79	.
6	Mn	4i	20	Fe	4i	6.18	.
6	Mn	4i	21	Fe	4i	5.76	.
6	Mn	4i	22	Fe	4i	4.96	.
6	Mn	4i	23	N	4i	2.02	.
6	Mn	4i	24	N	4i	4.30	.
6	Mn	4i	25	N	4i	3.44	.
6	Mn	4i	26	N	4i	4.35	.
6	Mn	4i	27	N	4i	4.34	.
6	Mn	4i	28	N	4i	2.01	.
6	Mn	4i	29	N	4i	2.05	.
6	Mn	4i	30	N	4i	5.97	.
6	Mn	4i	31	N	4i	7.16	.
6	Mn	4i	32	N	4i	3.58	.
6	Mn	4i	33	N	4i	6.08	.
6	Mn	4i	34	N	4i	4.54	.
6	Mn	4i	35	N	4i	4.54	.
6	Mn	4i	36	N	4i	6.68	.
6	Mn	4i	37	N	4i	6.48	.
6	Mn	4i	38	N	4i	2.08	.
7	Mn	4i	8	Mn	4i	4.77	.
7	Mn	4i	9	Mn	4i	2.86	.
7	Mn	4i	10	Mn	4i	6.20	.
7	Mn	4i	11	Mn	4i	6.35	.
7	Mn	4i	12	Mn	4i	4.92	.
7	Mn	4i	13	Mn	4i	6.33	.
7	Mn	4i	14	Mn	4i	4.99	.
7	Mn	4i	15	Mn	4i	7.47	.
7	Mn	4i	16	Mn	4i	4.11	.
7	Mn	4i	17	Fe	2d	5.63	.
7	Mn	4i	18	Fe	2d	2.77	.
7	Mn	4i	19	Fe	4i	2.83	.
7	Mn	4i	20	Fe	4i	2.88	.
7	Mn	4i	21	Fe	4i	5.66	.
7	Mn	4i	22	Fe	4i	6.34	.
7	Mn	4i	23	N	4i	4.34	.
7	Mn	4i	24	N	4i	1.99	.
7	Mn	4i	25	N	4i	3.48	.
7	Mn	4i	26	N	4i	2.00	.
7	Mn	4i	27	N	4i	2.02	.
7	Mn	4i	28	N	4i	4.36	.
7	Mn	4i	29	N	4i	4.43	.
7	Mn	4i	30	N	4i	3.53	.
7	Mn	4i	31	N	4i	4.55	.
7	Mn	4i	32	N	4i	6.60	.
7	Mn	4i	33	N	4i	4.47	.
7	Mn	4i	34	N	4i	6.68	.
7	Mn	4i	35	N	4i	7.15	.
7	Mn	4i	36	N	4i	4.53	.
7	Mn	4i	37	N	4i	3.47	.
7	Mn	4i	38	N	4i	5.87	.
8	Mn	4i	9	Mn	4i	6.20	.
8	Mn	4i	10	Mn	4i	2.86	.
8	Mn	4i	11	Mn	4i	4.92	.
8	Mn	4i	12	Mn	4i	6.35	.
8	Mn	4i	13	Mn	4i	4.99	.
8	Mn	4i	14	Mn	4i	6.33	.
8	Mn	4i	15	Mn	4i	4.11	.
8	Mn	4i	16	Mn	4i	7.47	.
8	Mn	4i	17	Fe	2d	2.88	.
8	Mn	4i	18	Fe	2d	2.83	.
8	Mn	4i	19	Fe	4i	2.77	.
8	Mn	4i	20	Fe	4i	5.63	.
8	Mn	4i	21	Fe	4i	6.34	.
8	Mn	4i	22	Fe	4i	5.66	.
8	Mn	4i	23	N	4i	1.99	.
8	Mn	4i	24	N	4i	4.34	.
8	Mn	4i	25	N	4i	2.00	.
8	Mn	4i	26	N	4i	3.48	.
8	Mn	4i	27	N	4i	4.36	.
8	Mn	4i	28	N	4i	2.02	.
8	Mn	4i	29	N	4i	3.53	.
8	Mn	4i	30	N	4i	4.43	.
8	Mn	4i	31	N	4i	6.60	.
8	Mn	4i	32	N	4i	4.55	.
8	Mn	4i	33	N	4i	6.68	.
8	Mn	4i	34	N	4i	4.47	.
8	Mn	4i	35	N	4i	4.53	.
8	Mn	4i	36	N	4i	7.15	.
8	Mn	4i	37	N	4i	5.87	.
8	Mn	4i	38	N	4i	3.47	.
9	Mn	4i	10	Mn	4i	6.33	.
9	Mn	4i	11	Mn	4i	3.98	.
9	Mn	4i	12	Mn	4i	2.85	.
9	Mn	4i	13	Mn	4i	5.59	.
9	Mn	4i	14	Mn	4i	2.84	.
9	Mn	4i	15	Mn	4i	4.85	.
9	Mn	4i	16	Mn	4i	2.93	.
9	Mn	4i	17	Fe	2d	6.30	.
9	Mn	4i	18	Fe	2d	4.89	.
9	Mn	4i	19	Fe	4i	3.96	.
9	Mn	4i	20	Fe	4i	2.87	.
9	Mn	4i	21	Fe	4i	2.80	.
9	Mn	4i	22	Fe	4i	4.89	.
9	Mn	4i	23	N	4i	6.53	.
9	Mn	4i	24	N	4i	2.02	.
9	Mn	4i	25	N	4i	6.05	.
9	Mn	4i	26	N	4i	4.44	.
9	Mn	4i	27	N	4i	3.47	.
9	Mn	4i	28	N	4i	5.91	.
9	Mn	4i	29	N	4i	7.17	.
9	Mn	4i	30	N	4i	3.47	.
9	Mn	4i	31	N	4i	2.02	.
9	Mn	4i	32	N	4i	5.96	.
9	Mn	4i	33	N	4i	2.00	.
9	Mn	4i	34	N	4i	4.49	.
9	Mn	4i	35	N	4i	4.45	.
9	Mn	4i	36	N	4i	3.53	.
9	Mn	4i	37	N	4i	2.02	.
9	Mn	4i	38	N	4i	6.00	.
10	Mn	4i	11	Mn	4i	2.85	.
10	Mn	4i	12	Mn	4i	3.98	.
10	Mn	4i	13	Mn	4i	2.84	.
10	Mn	4i	14	Mn	4i	5.59	.
10	Mn	4i	15	Mn	4i	2.93	.
10	Mn	4i	16	Mn	4i	4.85	.
10	Mn	4i	17	Fe	2d	2.87	.
10	Mn	4i	18	Fe	2d	3.96	.
10	Mn	4i	19	Fe	4i	4.89	.
10	Mn	4i	20	Fe	4i	6.30	.
10	Mn	4i	21	Fe	4i	4.89	.
10	Mn	4i	22	Fe	4i	2.80	.
10	Mn	4i	23	N	4i	2.02	.
10	Mn	4i	24	N	4i	6.53	.
10	Mn	4i	25	N	4i	4.44	.
10	Mn	4i	26	N	4i	6.05	.
10	Mn	4i	27	N	4i	5.91	.
10	Mn	4i	28	N	4i	3.47	.
10	Mn	4i	29	N	4i	3.47	.
10	Mn	4i	30	N	4i	7.17	.
10	Mn	4i	31	N	4i	5.96	.
10	Mn	4i	32	N	4i	2.02	.
10	Mn	4i	33	N	4i	4.49	.
10	Mn	4i	34	N	4i	2.00	.
10	Mn	4i	35	N	4i	3.53	.
10	Mn	4i	36	N	4i	4.45	.
10	Mn	4i	37	N	4i	6.00	.
10	Mn	4i	38	N	4i	2.02	.
11	Mn	4i	12	Mn	4i	2.82	.
11	Mn	4i	13	Mn	4i	2.81	.
11	Mn	4i	14	Mn	4i	4.78	.
11	Mn	4i	15	Mn	4i	2.83	.
11	Mn	4i	16	Mn	4i	2.83	.
11	Mn	4i	17	Fe	2d	2.79	.
11	Mn	4i	18	Fe	2d	6.31	.
11	Mn	4i	19	Fe	4i	6.28	.
11	Mn	4i	20	Fe	4i	4.90	.
11	Mn	4i	21	Fe	4i	2.74	.
11	Mn	4i	22	Fe	4i	2.86	.
11	Mn	4i	23	N	4i	4.51	.
11	Mn	4i	24	N	4i	6.00	.
11	Mn	4i	25	N	4i	5.93	.
11	Mn	4i	26	N	4i	7.18	.
11	Mn	4i	27	N	4i	6.62	.
11	Mn	4i	28	N	4i	4.44	.
11	Mn	4i	29	N	4i	4.42	.
11	Mn	4i	30	N	4i	6.01	.
11	Mn	4i	31	N	4i	4.39	.
11	Mn	4i	32	N	4i	3.50	.
11	Mn	4i	33	N	4i	1.99	.
11	Mn	4i	34	N	4i	2.02	.
11	Mn	4i	35	N	4i	1.99	.
11	Mn	4i	36	N	4i	3.50	.
11	Mn	4i	37	N	4i	4.46	.
11	Mn	4i	38	N	4i	2.01	.
12	Mn	4i	13	Mn	4i	4.78	.
12	Mn	4i	14	Mn	4i	2.81	.
12	Mn	4i	15	Mn	4i	2.83	.
12	Mn	4i	16	Mn	4i	2.83	.
12	Mn	4i	17	Fe	2d	4.90	.
12	Mn	4i	18	Fe	2d	6.28	.
12	Mn	4i	19	Fe	4i	6.31	.
12	Mn	4i	20	Fe	4i	2.79	.
12	Mn	4i	21	Fe	4i	2.86	.
12	Mn	4i	22	Fe	4i	2.74	.
12	Mn	4i	23	N	4i	6.00	.
12	Mn	4i	24	N	4i	4.51	.
12	Mn	4i	25	N	4i	7.18	.
12	Mn	4i	26	N	4i	5.93	.
12	Mn	4i	27	N	4i	4.44	.
12	Mn	4i	28	N	4i	6.62	.
12	Mn	4i	29	N	4i	6.01	.
12	Mn	4i	30	N	4i	4.42	.
12	Mn	4i	31	N	4i	3.50	.
12	Mn	4i	32	N	4i	4.39	.
12	Mn	4i	33	N	4i	2.02	.
12	Mn	4i	34	N	4i	1.99	.
12	Mn	4i	35	N	4i	3.50	.
12	Mn	4i	36	N	4i	1.99	.
12	Mn	4i	37	N	4i	2.01	.
12	Mn	4i	38	N	4i	4.46	.
13	Mn	4i	14	Mn	4i	4.71	.
13	Mn	4i	15	Mn	4i	2.85	.
13	Mn	4i	16	Mn	4i	3.79	.
13	Mn	4i	17	Fe	2d	2.92	.
13	Mn	4i	18	Fe	2d	4.96	.
13	Mn	4i	19	Fe	4i	5.76	.
13	Mn	4i	20	Fe	4i	6.18	.
13	Mn	4i	21	Fe	4i	2.79	.
13	Mn	4i	22	Fe	4i	2.76	.
13	Mn	4i	23	N	4i	3.58	.
13	Mn	4i	24	N	4i	7.16	.
13	Mn	4i	25	N	4i	4.54	.
13	Mn	4i	26	N	4i	6.08	.
13	Mn	4i	27	N	4i	6.68	.
13	Mn	4i	28	N	4i	4.54	.
13	Mn	4i	29	N	4i	2.08	.
13	Mn	4i	30	N	4i	6.48	.
13	Mn	4i	31	N	4i	4.30	.
13	Mn	4i	32	N	4i	2.02	.
13	Mn	4i	33	N	4i	4.35	.
13	Mn	4i	34	N	4i	3.44	.
13	Mn	4i	35	N	4i	2.01	.
13	Mn	4i	36	N	4i	4.34	.
13	Mn	4i	37	N	4i	5.97	.
13	Mn	4i	38	N	4i	2.05	.
14	Mn	4i	15	Mn	4i	3.79	.
14	Mn	4i	16	Mn	4i	2.85	.
14	Mn	4i	17	Fe	2d	6.18	.
14	Mn	4i	18	Fe	2d	5.76	.
14	Mn	4i	19	Fe	4i	4.96	.
14	Mn	4i	20	Fe	4i	2.92	.
14	Mn	4i	21	Fe	4i	2.76	.
14	Mn	4i	22	Fe	4i	2.79	.
14	Mn	4i	23	N	4i	7.16	.
14	Mn	4i	24	N	4i	3.58	.
14	Mn	4i	25	N	4i	6.08	.
14	Mn	4i	26	N	4i	4.54	.
14	Mn	4i	27	N	4i	4.54	.
14	Mn	4i	28	N	4i	6.68	.
14	Mn	4i	29	N	4i	6.48	.
14	Mn	4i	30	N	4i	2.08	.
14	Mn	4i	31	N	4i	2.02	.
14	Mn	4i	32	N	4i	4.30	.
14	Mn	4i	33	N	4i	3.44	.
14	Mn	4i	34	N	4i	4.35	.
14	Mn	4i	35	N	4i	4.34	.
14	Mn	4i	36	N	4i	2.01	.
14	Mn	4i	37	N	4i	2.05	.
14	Mn	4i	38	N	4i	5.97	.
15	Mn	4i	16	Mn	4i	4.77	.
15	Mn	4i	17	Fe	2d	2.88	.
15	Mn	4i	18	Fe	2d	5.66	.
15	Mn	4i	19	Fe	4i	6.34	.
15	Mn	4i	20	Fe	4i	5.63	.
15	Mn	4i	21	Fe	4i	2.77	.
15	Mn	4i	22	Fe	4i	2.83	.
15	Mn	4i	23	N	4i	4.55	.
15	Mn	4i	24	N	4i	6.60	.
15	Mn	4i	25	N	4i	4.47	.
15	Mn	4i	26	N	4i	6.68	.
15	Mn	4i	27	N	4i	7.15	.
15	Mn	4i	28	N	4i	4.53	.
15	Mn	4i	29	N	4i	3.47	.
15	Mn	4i	30	N	4i	5.87	.
15	Mn	4i	31	N	4i	4.34	.
15	Mn	4i	32	N	4i	1.99	.
15	Mn	4i	33	N	4i	3.48	.
15	Mn	4i	34	N	4i	2.00	.
15	Mn	4i	35	N	4i	2.02	.
15	Mn	4i	36	N	4i	4.36	.
15	Mn	4i	37	N	4i	4.43	.
15	Mn	4i	38	N	4i	3.53	.
16	Mn	4i	17	Fe	2d	5.63	.
16	Mn	4i	18	Fe	2d	6.34	.
16	Mn	4i	19	Fe	4i	5.66	.
16	Mn	4i	20	Fe	4i	2.88	.
16	Mn	4i	21	Fe	4i	2.83	.
16	Mn	4i	22	Fe	4i	2.77	.
16	Mn	4i	23	N	4i	6.60	.
16	Mn	4i	24	N	4i	4.55	.
16	Mn	4i	25	N	4i	6.68	.
16	Mn	4i	26	N	4i	4.47	.
16	Mn	4i	27	N	4i	4.53	.
16	Mn	4i	28	N	4i	7.15	.
16	Mn	4i	29	N	4i	5.87	.
16	Mn	4i	30	N	4i	3.47	.
16	Mn	4i	31	N	4i	1.99	.
16	Mn	4i	32	N	4i	4.34	.
16	Mn	4i	33	N	4i	2.00	.
16	Mn	4i	34	N	4i	3.48	.
16	Mn	4i	35	N	4i	4.36	.
16	Mn	4i	36	N	4i	2.02	.
16	Mn	4i	37	N	4i	3.53	.
16	Mn	4i	38	N	4i	4.43	.
17	Fe	2d	18	Fe	2d	4.89	.
17	Fe	2d	19	Fe	4i	3.96	.
17	Fe	2d	20	Fe	4i	7.47	.
17	Fe	2d	21	Fe	4i	3.96	.
17	Fe	2d	22	Fe	4i	4.89	.
17	Fe	2d	23	N	4i	3.51	.
17	Fe	2d	24	N	4i	5.90	.
17	Fe	2d	25	N	4i	3.44	.
17	Fe	2d	26	N	4i	4.48	.
17	Fe	2d	27	N	4i	6.01	.
17	Fe	2d	28	N	4i	2.01	.
17	Fe	2d	29	N	4i	1.99	.
17	Fe	2d	30	N	4i	6.62	.
17	Fe	2d	31	N	4i	5.90	.
17	Fe	2d	32	N	4i	3.51	.
17	Fe	2d	33	N	4i	4.48	.
17	Fe	2d	34	N	4i	3.44	.
17	Fe	2d	35	N	4i	2.01	.
17	Fe	2d	36	N	4i	6.01	.
17	Fe	2d	37	N	4i	6.62	.
17	Fe	2d	38	N	4i	1.99	.
18	Fe	2d	19	Fe	4i	2.93	.
18	Fe	2d	20	Fe	4i	3.96	.
18	Fe	2d	21	Fe	4i	7.47	.
18	Fe	2d	22	Fe	4i	6.28	.
18	Fe	2d	23	N	4i	1.94	.
18	Fe	2d	24	N	4i	3.46	.
18	Fe	2d	25	N	4i	2.02	.
18	Fe	2d	26	N	4i	3.42	.
18	Fe	2d	27	N	4i	1.95	.
18	Fe	2d	28	N	4i	3.50	.
18	Fe	2d	29	N	4i	3.48	.
18	Fe	2d	30	N	4i	4.43	.
18	Fe	2d	31	N	4i	6.08	.
18	Fe	2d	32	N	4i	4.49	.
18	Fe	2d	33	N	4i	6.58	.
18	Fe	2d	34	N	4i	5.96	.
18	Fe	2d	35	N	4i	5.98	.
18	Fe	2d	36	N	4i	5.96	.
18	Fe	2d	37	N	4i	4.43	.
18	Fe	2d	38	N	4i	4.45	.
19	Fe	4i	20	Fe	4i	4.89	.
19	Fe	4i	21	Fe	4i	6.28	.
19	Fe	4i	22	Fe	4i	7.47	.
19	Fe	4i	23	N	4i	3.46	.
19	Fe	4i	24	N	4i	1.94	.
19	Fe	4i	25	N	4i	3.42	.
19	Fe	4i	26	N	4i	2.02	.
19	Fe	4i	27	N	4i	3.50	.
19	Fe	4i	28	N	4i	1.95	.
19	Fe	4i	29	N	4i	4.43	.
19	Fe	4i	30	N	4i	3.48	.
19	Fe	4i	31	N	4i	4.49	.
19	Fe	4i	32	N	4i	6.08	.
19	Fe	4i	33	N	4i	5.96	.
19	Fe	4i	34	N	4i	6.58	.
19	Fe	4i	35	N	4i	5.96	.
19	Fe	4i	36	N	4i	5.98	.
19	Fe	4i	37	N	4i	4.45	.
19	Fe	4i	38	N	4i	4.43	.
20	Fe	4i	21	Fe	4i	4.89	.
20	Fe	4i	22	Fe	4i	3.96	.
20	Fe	4i	23	N	4i	5.90	.
20	Fe	4i	24	N	4i	3.51	.
20	Fe	4i	25	N	4i	4.48	.
20	Fe	4i	26	N	4i	3.44	.
20	Fe	4i	27	N	4i	2.01	.
20	Fe	4i	28	N	4i	6.01	.
20	Fe	4i	29	N	4i	6.62	.
20	Fe	4i	30	N	4i	1.99	.
20	Fe	4i	31	N	4i	3.51	.
20	Fe	4i	32	N	4i	5.90	.
20	Fe	4i	33	N	4i	3.44	.
20	Fe	4i	34	N	4i	4.48	.
20	Fe	4i	35	N	4i	6.01	.
20	Fe	4i	36	N	4i	2.01	.
20	Fe	4i	37	N	4i	1.99	.
20	Fe	4i	38	N	4i	6.62	.
21	Fe	4i	22	Fe	4i	2.93	.
21	Fe	4i	23	N	4i	6.08	.
21	Fe	4i	24	N	4i	4.49	.
21	Fe	4i	25	N	4i	6.58	.
21	Fe	4i	26	N	4i	5.96	.
21	Fe	4i	27	N	4i	5.98	.
21	Fe	4i	28	N	4i	5.96	.
21	Fe	4i	29	N	4i	4.43	.
21	Fe	4i	30	N	4i	4.45	.
21	Fe	4i	31	N	4i	1.94	.
21	Fe	4i	32	N	4i	3.46	.
21	Fe	4i	33	N	4i	2.02	.
21	Fe	4i	34	N	4i	3.42	.
21	Fe	4i	35	N	4i	1.95	.
21	Fe	4i	36	N	4i	3.50	.
21	Fe	4i	37	N	4i	3.48	.
21	Fe	4i	38	N	4i	4.43	.
22	Fe	4i	23	N	4i	4.49	.
22	Fe	4i	24	N	4i	6.08	.
22	Fe	4i	25	N	4i	5.96	.
22	Fe	4i	26	N	4i	6.58	.
22	Fe	4i	27	N	4i	5.96	.
22	Fe	4i	28	N	4i	5.98	.
22	Fe	4i	29	N	4i	4.45	.
22	Fe	4i	30	N	4i	4.43	.
22	Fe	4i	31	N	4i	3.46	.
22	Fe	4i	32	N	4i	1.94	.
22	Fe	4i	33	N	4i	3.42	.
22	Fe	4i	34	N	4i	2.02	.
22	Fe	4i	35	N	4i	3.50	.
22	Fe	4i	36	N	4i	1.95	.
22	Fe	4i	37	N	4i	4.43	.
22	Fe	4i	38	N	4i	3.48	.
23	N	4i	24	N	4i	4.78	.
23	N	4i	25	N	4i	2.84	.
23	N	4i	26	N	4i	4.85	.
23	N	4i	27	N	4i	3.89	.
23	N	4i	28	N	4i	2.83	.
23	N	4i	29	N	4i	2.89	.
23	N	4i	30	N	4i	5.64	.
23	N	4i	31	N	4i	7.47	.
23	N	4i	32	N	4i	2.93	.
23	N	4i	33	N	4i	6.35	.
23	N	4i	34	N	4i	4.01	.
23	N	4i	35	N	4i	4.96	.
23	N	4i	36	N	4i	6.33	.
23	N	4i	37	N	4i	6.20	.
23	N	4i	38	N	4i	2.86	.
24	N	4i	25	N	4i	4.85	.
24	N	4i	26	N	4i	2.84	.
24	N	4i	27	N	4i	2.83	.
24	N	4i	28	N	4i	3.89	.
24	N	4i	29	N	4i	5.64	.
24	N	4i	30	N	4i	2.89	.
24	N	4i	31	N	4i	2.93	.
24	N	4i	32	N	4i	7.47	.
24	N	4i	33	N	4i	4.01	.
24	N	4i	34	N	4i	6.35	.
24	N	4i	35	N	4i	6.33	.
24	N	4i	36	N	4i	4.96	.
24	N	4i	37	N	4i	2.86	.
24	N	4i	38	N	4i	6.20	.
25	N	4i	26	N	4i	2.85	.
25	N	4i	27	N	4i	2.88	.
25	N	4i	28	N	4i	2.84	.
25	N	4i	29	N	4i	2.83	.
25	N	4i	30	N	4i	4.00	.
25	N	4i	31	N	4i	6.35	.
25	N	4i	32	N	4i	4.01	.
25	N	4i	33	N	4i	7.47	.
25	N	4i	34	N	4i	5.57	.
25	N	4i	35	N	4i	4.86	.
25	N	4i	36	N	4i	6.32	.
25	N	4i	37	N	4i	5.67	.
25	N	4i	38	N	4i	4.85	.
26	N	4i	27	N	4i	2.84	.
26	N	4i	28	N	4i	2.88	.
26	N	4i	29	N	4i	4.00	.
26	N	4i	30	N	4i	2.83	.
26	N	4i	31	N	4i	4.01	.
26	N	4i	32	N	4i	6.35	.
26	N	4i	33	N	4i	5.57	.
26	N	4i	34	N	4i	7.47	.
26	N	4i	35	N	4i	6.32	.
26	N	4i	36	N	4i	4.86	.
26	N	4i	37	N	4i	4.85	.
26	N	4i	38	N	4i	5.67	.
27	N	4i	28	N	4i	4.84	.
27	N	4i	29	N	4i	4.90	.
27	N	4i	30	N	4i	2.86	.
27	N	4i	31	N	4i	4.96	.
27	N	4i	32	N	4i	6.33	.
27	N	4i	33	N	4i	4.86	.
27	N	4i	34	N	4i	6.32	.
27	N	4i	35	N	4i	7.47	.
27	N	4i	36	N	4i	4.01	.
27	N	4i	37	N	4i	2.80	.
27	N	4i	38	N	4i	6.25	.
28	N	4i	29	N	4i	2.86	.
28	N	4i	30	N	4i	4.90	.
28	N	4i	31	N	4i	6.33	.
28	N	4i	32	N	4i	4.96	.
28	N	4i	33	N	4i	6.32	.
28	N	4i	34	N	4i	4.86	.
28	N	4i	35	N	4i	4.01	.
28	N	4i	36	N	4i	7.47	.
28	N	4i	37	N	4i	6.25	.
28	N	4i	38	N	4i	2.80	.
29	N	4i	30	N	4i	6.32	.
29	N	4i	31	N	4i	6.20	.
29	N	4i	32	N	4i	2.86	.
29	N	4i	33	N	4i	5.67	.
29	N	4i	34	N	4i	4.85	.
29	N	4i	35	N	4i	2.80	.
29	N	4i	36	N	4i	6.25	.
29	N	4i	37	N	4i	7.47	.
29	N	4i	38	N	4i	2.86	.
30	N	4i	31	N	4i	2.86	.
30	N	4i	32	N	4i	6.20	.
30	N	4i	33	N	4i	4.85	.
30	N	4i	34	N	4i	5.67	.
30	N	4i	35	N	4i	6.25	.
30	N	4i	36	N	4i	2.80	.
30	N	4i	37	N	4i	2.86	.
30	N	4i	38	N	4i	7.47	.
31	N	4i	32	N	4i	4.78	.
31	N	4i	33	N	4i	2.84	.
31	N	4i	34	N	4i	4.85	.
31	N	4i	35	N	4i	3.89	.
31	N	4i	36	N	4i	2.83	.
31	N	4i	37	N	4i	2.89	.
31	N	4i	38	N	4i	5.64	.
32	N	4i	33	N	4i	4.85	.
32	N	4i	34	N	4i	2.84	.
32	N	4i	35	N	4i	2.83	.
32	N	4i	36	N	4i	3.89	.
32	N	4i	37	N	4i	5.64	.
32	N	4i	38	N	4i	2.89	.
33	N	4i	34	N	4i	2.85	.
33	N	4i	35	N	4i	2.88	.
33	N	4i	36	N	4i	2.84	.
33	N	4i	37	N	4i	2.83	.
33	N	4i	38	N	4i	4.00	.
34	N	4i	35	N	4i	2.84	.
34	N	4i	36	N	4i	2.88	.
34	N	4i	37	N	4i	4.00	.
34	N	4i	38	N	4i	2.83	.
35	N	4i	36	N	4i	4.84	.
35	N	4i	37	N	4i	4.90	.
35	N	4i	38	N	4i	2.86	.
36	N	4i	37	N	4i	2.86	.
36	N	4i	38	N	4i	4.90	.
37	N	4i	38	N	4i	6.32	.

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) = (4, 12, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn8Fe3N8

ID:

MMD-2702

Explore database:

Compounds with the same formula: Mn8Fe3N8 (1 entry found)

Compounds with the same elements: Mn-Fe-N (15 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn8Fe3N8

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

14.3777

b (Å)

4.0319

c (Å)

6.3941

α (deg.)

90.000

β (deg.)

105.968

γ (deg.)

90.000

Volume (Å3)

356.363

Density (g/cm3)

6.701

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-151.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn8Fe3N8

1 entry found

Compounds with the same elements: Mn-Fe-N

15 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

53.25 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.87 MJ/m3 (= 1.93 meV/cell)

Magnetic anisotropy constant, Kb-c

0.50 MJ/m3 (= 1.10 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.37 MJ/m3 (= -0.83 meV/cell)

Magnetic easy axis

Mn₈Fe₃N₈

Compounds with the same formula: Mn₈Fe₃N₈ (1 entry found)

Mn₈Fe₃N₈

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₈Fe₃N₈

53.25 μ_B/cell

1.40 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.74 T (= 1384.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.87 MJ/m³ (= 1.93 meV/cell)

Magnetic anisotropy constant, K^b-c

0.50 MJ/m³ (= 1.10 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.37 MJ/m³ (= -0.83 meV/cell)