NovoMag Database

Material:

Mn₅FeN₄

ID:

MMD-2729

Explore database:

Compounds with the same formula: Mn₅FeN₄ (1 entry found)

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

Space group:

Crystal system	orthorhombic
Space group number	59
Hermann-Mauguin	Pmmn
Hall	P 2 2ab -1ab
Point group	mmm

Structure data:

Normalized formula	Mn₅FeN₄
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	6.0832
b (Å)	6.6295
c (Å)	4.6996
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	189.529
Density (g/cm³)	6.774

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-102.5 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: Mn₅FeN₄	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	14.01 μ_B/cell
Averaged magnetic moment	0.70 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.86 T (= 684.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.39 MJ/m³ (= 0.46 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.58 MJ/m³ (= -0.69 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.97 MJ/m³ (= -1.15 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.82

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	8g	0.749961	0.273250	0.306577	1.56	.	.
2	Mn	8g	0.749961	0.273250	0.693423	1.56	.	.
3	Mn	8g	0.749961	0.726750	0.306577	1.56	.	.
4	Mn	8g	0.749961	0.726750	0.693423	1.56	.	.
5	Mn	8g	0.250039	0.226750	0.193423	1.56	.	.
6	Mn	8g	0.250039	0.226750	0.806577	1.56	.	.
7	Mn	8g	0.250039	0.773250	0.193423	1.56	.	.
8	Mn	8g	0.250039	0.773250	0.806577	1.56	.	.
9	Mn	2a	0.217094	0.500000	0.500000	0.97	.	.
10	Mn	2a	0.782906	0.000000	0.000000	0.97	.	.
11	Fe	2b	0.351280	0.000000	0.500000	-0.92	.	.
12	Fe	2b	0.648720	0.500000	0.000000	-0.92	.	.
13	N	4e	0.050397	0.782734	0.500000	-0.06	.	.
14	N	4e	0.050397	0.217266	0.500000	-0.06	.	.
15	N	4e	0.949603	0.717266	0.000000	-0.06	.	.
16	N	4e	0.949603	0.282734	0.000000	-0.06	.	.
17	N	4f	0.458685	0.500000	0.252338	-0.07	.	.
18	N	4f	0.458685	0.500000	0.747662	-0.07	.	.
19	N	4f	0.541315	0.000000	0.247662	-0.07	.	.
20	N	4f	0.541315	0.000000	0.752338	-0.07	.	.

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	8g	2	Mn	8g	1.82	.
1	Mn	8g	3	Mn	8g	3.01	.
1	Mn	8g	4	Mn	8g	3.51	.
1	Mn	8g	5	Mn	8g	3.10	.
1	Mn	8g	6	Mn	8g	3.86	.
1	Mn	8g	7	Mn	8g	4.53	.
1	Mn	8g	8	Mn	8g	5.08	.
1	Mn	8g	9	Mn	2a	3.34	.
1	Mn	8g	10	Mn	2a	2.32	.
1	Mn	8g	11	Fe	2b	3.16	.
1	Mn	8g	12	Fe	2b	2.17	.
1	Mn	8g	13	N	4e	3.84	.
1	Mn	8g	14	N	4e	2.07	.
1	Mn	8g	15	N	4e	3.50	.
1	Mn	8g	16	N	4e	1.89	.
1	Mn	8g	17	N	4f	2.34	.
1	Mn	8g	18	N	4f	3.11	.
1	Mn	8g	19	N	4f	2.23	.
1	Mn	8g	20	N	4f	3.05	.
2	Mn	8g	3	Mn	8g	3.51	.
2	Mn	8g	4	Mn	8g	3.01	.
2	Mn	8g	5	Mn	8g	3.86	.
2	Mn	8g	6	Mn	8g	3.10	.
2	Mn	8g	7	Mn	8g	5.08	.
2	Mn	8g	8	Mn	8g	4.53	.
2	Mn	8g	9	Mn	2a	3.34	.
2	Mn	8g	10	Mn	2a	2.32	.
2	Mn	8g	11	Fe	2b	3.16	.
2	Mn	8g	12	Fe	2b	2.17	.
2	Mn	8g	13	N	4e	3.84	.
2	Mn	8g	14	N	4e	2.07	.
2	Mn	8g	15	N	4e	3.50	.
2	Mn	8g	16	N	4e	1.89	.
2	Mn	8g	17	N	4f	3.11	.
2	Mn	8g	18	N	4f	2.34	.
2	Mn	8g	19	N	4f	3.05	.
2	Mn	8g	20	N	4f	2.23	.
3	Mn	8g	4	Mn	8g	1.82	.
3	Mn	8g	5	Mn	8g	4.53	.
3	Mn	8g	6	Mn	8g	5.08	.
3	Mn	8g	7	Mn	8g	3.10	.
3	Mn	8g	8	Mn	8g	3.86	.
3	Mn	8g	9	Mn	2a	3.34	.
3	Mn	8g	10	Mn	2a	2.32	.
3	Mn	8g	11	Fe	2b	3.16	.
3	Mn	8g	12	Fe	2b	2.17	.
3	Mn	8g	13	N	4e	2.07	.
3	Mn	8g	14	N	4e	3.84	.
3	Mn	8g	15	N	4e	1.89	.
3	Mn	8g	16	N	4e	3.50	.
3	Mn	8g	17	N	4f	2.34	.
3	Mn	8g	18	N	4f	3.11	.
3	Mn	8g	19	N	4f	2.23	.
3	Mn	8g	20	N	4f	3.05	.
4	Mn	8g	5	Mn	8g	5.08	.
4	Mn	8g	6	Mn	8g	4.53	.
4	Mn	8g	7	Mn	8g	3.86	.
4	Mn	8g	8	Mn	8g	3.10	.
4	Mn	8g	9	Mn	2a	3.34	.
4	Mn	8g	10	Mn	2a	2.32	.
4	Mn	8g	11	Fe	2b	3.16	.
4	Mn	8g	12	Fe	2b	2.17	.
4	Mn	8g	13	N	4e	2.07	.
4	Mn	8g	14	N	4e	3.84	.
4	Mn	8g	15	N	4e	1.89	.
4	Mn	8g	16	N	4e	3.50	.
4	Mn	8g	17	N	4f	3.11	.
4	Mn	8g	18	N	4f	2.34	.
4	Mn	8g	19	N	4f	3.05	.
4	Mn	8g	20	N	4f	2.23	.
5	Mn	8g	6	Mn	8g	1.82	.
5	Mn	8g	7	Mn	8g	3.01	.
5	Mn	8g	8	Mn	8g	3.51	.
5	Mn	8g	9	Mn	2a	2.32	.
5	Mn	8g	10	Mn	2a	3.34	.
5	Mn	8g	11	Fe	2b	2.17	.
5	Mn	8g	12	Fe	2b	3.16	.
5	Mn	8g	13	N	4e	3.50	.
5	Mn	8g	14	N	4e	1.89	.
5	Mn	8g	15	N	4e	3.84	.
5	Mn	8g	16	N	4e	2.07	.
5	Mn	8g	17	N	4f	2.23	.
5	Mn	8g	18	N	4f	3.05	.
5	Mn	8g	19	N	4f	2.34	.
5	Mn	8g	20	N	4f	3.11	.
6	Mn	8g	7	Mn	8g	3.51	.
6	Mn	8g	8	Mn	8g	3.01	.
6	Mn	8g	9	Mn	2a	2.32	.
6	Mn	8g	10	Mn	2a	3.34	.
6	Mn	8g	11	Fe	2b	2.17	.
6	Mn	8g	12	Fe	2b	3.16	.
6	Mn	8g	13	N	4e	3.50	.
6	Mn	8g	14	N	4e	1.89	.
6	Mn	8g	15	N	4e	3.84	.
6	Mn	8g	16	N	4e	2.07	.
6	Mn	8g	17	N	4f	3.05	.
6	Mn	8g	18	N	4f	2.23	.
6	Mn	8g	19	N	4f	3.11	.
6	Mn	8g	20	N	4f	2.34	.
7	Mn	8g	8	Mn	8g	1.82	.
7	Mn	8g	9	Mn	2a	2.32	.
7	Mn	8g	10	Mn	2a	3.34	.
7	Mn	8g	11	Fe	2b	2.17	.
7	Mn	8g	12	Fe	2b	3.16	.
7	Mn	8g	13	N	4e	1.89	.
7	Mn	8g	14	N	4e	3.50	.
7	Mn	8g	15	N	4e	2.07	.
7	Mn	8g	16	N	4e	3.84	.
7	Mn	8g	17	N	4f	2.23	.
7	Mn	8g	18	N	4f	3.05	.
7	Mn	8g	19	N	4f	2.34	.
7	Mn	8g	20	N	4f	3.11	.
8	Mn	8g	9	Mn	2a	2.32	.
8	Mn	8g	10	Mn	2a	3.34	.
8	Mn	8g	11	Fe	2b	2.17	.
8	Mn	8g	12	Fe	2b	3.16	.
8	Mn	8g	13	N	4e	1.89	.
8	Mn	8g	14	N	4e	3.50	.
8	Mn	8g	15	N	4e	2.07	.
8	Mn	8g	16	N	4e	3.84	.
8	Mn	8g	17	N	4f	3.05	.
8	Mn	8g	18	N	4f	2.23	.
8	Mn	8g	19	N	4f	3.11	.
8	Mn	8g	20	N	4f	2.34	.
9	Mn	2a	10	Mn	2a	4.85	.
9	Mn	2a	11	Fe	2b	3.41	.
9	Mn	2a	12	Fe	2b	3.52	.
9	Mn	2a	13	N	4e	2.13	.
9	Mn	2a	14	N	4e	2.13	.
9	Mn	2a	15	N	4e	3.20	.
9	Mn	2a	16	N	4e	3.20	.
9	Mn	2a	17	N	4f	1.87	.
9	Mn	2a	18	N	4f	1.87	.
9	Mn	2a	19	N	4f	4.04	.
9	Mn	2a	20	N	4f	4.04	.
10	Mn	2a	11	Fe	2b	3.52	.
10	Mn	2a	12	Fe	2b	3.41	.
10	Mn	2a	13	N	4e	3.20	.
10	Mn	2a	14	N	4e	3.20	.
10	Mn	2a	15	N	4e	2.13	.
10	Mn	2a	16	N	4e	2.13	.
10	Mn	2a	17	N	4f	4.04	.
10	Mn	2a	18	N	4f	4.04	.
10	Mn	2a	19	N	4f	1.87	.
10	Mn	2a	20	N	4f	1.87	.
11	Fe	2b	12	Fe	2b	4.45	.
11	Fe	2b	13	N	4e	2.33	.
11	Fe	2b	14	N	4e	2.33	.
11	Fe	2b	15	N	4e	3.87	.
11	Fe	2b	16	N	4e	3.87	.
11	Fe	2b	17	N	4f	3.57	.
11	Fe	2b	18	N	4f	3.57	.
11	Fe	2b	19	N	4f	1.66	.
11	Fe	2b	20	N	4f	1.66	.
12	Fe	2b	13	N	4e	3.87	.
12	Fe	2b	14	N	4e	3.87	.
12	Fe	2b	15	N	4e	2.33	.
12	Fe	2b	16	N	4e	2.33	.
12	Fe	2b	17	N	4f	1.66	.
12	Fe	2b	18	N	4f	1.66	.
12	Fe	2b	19	N	4f	3.57	.
12	Fe	2b	20	N	4f	3.57	.
13	N	4e	14	N	4e	2.88	.
13	N	4e	15	N	4e	2.47	.
13	N	4e	16	N	4e	4.11	.
13	N	4e	17	N	4f	3.32	.
13	N	4e	18	N	4f	3.32	.
13	N	4e	19	N	4f	3.52	.
13	N	4e	20	N	4f	3.52	.
14	N	4e	15	N	4e	4.11	.
14	N	4e	16	N	4e	2.47	.
14	N	4e	17	N	4f	3.32	.
14	N	4e	18	N	4f	3.32	.
14	N	4e	19	N	4f	3.52	.
14	N	4e	20	N	4f	3.52	.
15	N	4e	16	N	4e	2.88	.
15	N	4e	17	N	4f	3.52	.
15	N	4e	18	N	4f	3.52	.
15	N	4e	19	N	4f	3.32	.
15	N	4e	20	N	4f	3.32	.
16	N	4e	17	N	4f	3.52	.
16	N	4e	18	N	4f	3.52	.
16	N	4e	19	N	4f	3.32	.
16	N	4e	20	N	4f	3.32	.
17	N	4f	18	N	4f	2.33	.
17	N	4f	19	N	4f	3.35	.
17	N	4f	20	N	4f	4.09	.
18	N	4f	19	N	4f	4.09	.
18	N	4f	20	N	4f	3.35	.
19	N	4f	20	N	4f	2.33	.

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) = (14, 10, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn5FeN4

ID:

MMD-2729

Explore database:

Compounds with the same formula: Mn5FeN4 (1 entry found)

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

Space group:

Crystal system

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Mn5FeN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.0832

b (Å)

6.6295

c (Å)

4.6996

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.529

Density (g/cm3)

6.774

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-102.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn5FeN4

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

14.01 μB/cell

Averaged magnetic moment

0.70 μB/atom

Magnetic polarization, Js = μ0Ms

0.86 T (= 684.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.39 MJ/m3 (= 0.46 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.58 MJ/m3 (= -0.69 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.97 MJ/m3 (= -1.15 meV/cell)

Magnetic easy axis

Mn₅FeN₄

Compounds with the same formula: Mn₅FeN₄ (1 entry found)

Mn₅FeN₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₅FeN₄

14.01 μ_B/cell

0.70 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.86 T (= 684.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.39 MJ/m³ (= 0.46 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.58 MJ/m³ (= -0.69 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.97 MJ/m³ (= -1.15 meV/cell)