NovoMag Database

Material:

Mn₂FeN₂

ID:

MMD-2686

Explore database:

Compounds with the same formula: Mn₂FeN₂ (3 entries found)

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

Space group:

Crystal system	orthorhombic
Space group number	36
Hermann-Mauguin	Cmc2_1
Hall	C 2c -2
Point group	mm2

Structure data:

Normalized formula	Mn₂FeN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	6.4315
b (Å)	6.2059
c (Å)	5.2708
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	210.377
Density (g/cm³)	6.117

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	1.7 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: Mn₂FeN₂	3 entries 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	10.82 μ_B/cell
Averaged magnetic moment	0.54 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.60 T (= 477.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-1.31 MJ/m³ (= -1.72 meV/cell)
Magnetic anisotropy constant, K^b-c	-1.14 MJ/m³ (= -1.49 meV/cell)
Magnetic anisotropy constant, K^b-a	0.18 MJ/m³ (= 0.23 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	2.13

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	8b	0.843449	0.185386	0.327898	0.58	.	.
2	Mn	8b	0.843449	0.814614	0.327898	0.58	.	.
3	Mn	8b	0.156551	0.814614	0.827898	0.58	.	.
4	Mn	8b	0.156551	0.185386	0.827898	0.58	.	.
5	Mn	8b	0.343449	0.685386	0.327898	0.58	.	.
6	Mn	8b	0.343449	0.314614	0.327898	0.58	.	.
7	Mn	8b	0.656551	0.314614	0.827898	0.58	.	.
8	Mn	8b	0.656551	0.685386	0.827898	0.58	.	.
9	Fe	4a	0.029788	0.500000	0.110275	1.34	.	.
10	Fe	4a	0.970212	0.500000	0.610275	1.34	.	.
11	Fe	4a	0.529788	0.000000	0.110275	1.34	.	.
12	Fe	4a	0.470212	0.000000	0.610275	1.34	.	.
13	N	8b	0.898922	0.222422	0.663764	-0.05	.	.
14	N	8b	0.898922	0.777578	0.663764	-0.05	.	.
15	N	8b	0.101078	0.777578	0.163764	-0.05	.	.
16	N	8b	0.101078	0.222422	0.163764	-0.05	.	.
17	N	8b	0.398922	0.722422	0.663764	-0.05	.	.
18	N	8b	0.398922	0.277578	0.663764	-0.05	.	.
19	N	8b	0.601078	0.277578	0.163764	-0.05	.	.
20	N	8b	0.601078	0.722422	0.163764	-0.05	.	.

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	8b	2	Mn	8b	2.30	.
1	Mn	8b	3	Mn	8b	4.04	.
1	Mn	8b	4	Mn	8b	3.32	.
1	Mn	8b	5	Mn	8b	4.47	.
1	Mn	8b	6	Mn	8b	3.31	.
1	Mn	8b	7	Mn	8b	3.01	.
1	Mn	8b	8	Mn	8b	4.24	.
1	Mn	8b	9	Fe	4a	2.56	.
1	Mn	8b	10	Fe	4a	2.59	.
1	Mn	8b	11	Fe	4a	2.59	.
1	Mn	8b	12	Fe	4a	3.05	.
1	Mn	8b	13	N	8b	1.82	.
1	Mn	8b	14	N	8b	3.11	.
1	Mn	8b	15	N	8b	3.15	.
1	Mn	8b	16	N	8b	1.88	.
1	Mn	8b	17	N	8b	4.42	.
1	Mn	8b	18	N	8b	3.41	.
1	Mn	8b	19	N	8b	1.87	.
1	Mn	8b	20	N	8b	3.38	.
2	Mn	8b	3	Mn	8b	3.32	.
2	Mn	8b	4	Mn	8b	4.04	.
2	Mn	8b	5	Mn	8b	3.31	.
2	Mn	8b	6	Mn	8b	4.47	.
2	Mn	8b	7	Mn	8b	4.24	.
2	Mn	8b	8	Mn	8b	3.01	.
2	Mn	8b	9	Fe	4a	2.56	.
2	Mn	8b	10	Fe	4a	2.59	.
2	Mn	8b	11	Fe	4a	2.59	.
2	Mn	8b	12	Fe	4a	3.05	.
2	Mn	8b	13	N	8b	3.11	.
2	Mn	8b	14	N	8b	1.82	.
2	Mn	8b	15	N	8b	1.88	.
2	Mn	8b	16	N	8b	3.15	.
2	Mn	8b	17	N	8b	3.41	.
2	Mn	8b	18	N	8b	4.42	.
2	Mn	8b	19	N	8b	3.38	.
2	Mn	8b	20	N	8b	1.87	.
3	Mn	8b	4	Mn	8b	2.30	.
3	Mn	8b	5	Mn	8b	3.01	.
3	Mn	8b	6	Mn	8b	4.24	.
3	Mn	8b	7	Mn	8b	4.47	.
3	Mn	8b	8	Mn	8b	3.31	.
3	Mn	8b	9	Fe	4a	2.59	.
3	Mn	8b	10	Fe	4a	2.56	.
3	Mn	8b	11	Fe	4a	3.05	.
3	Mn	8b	12	Fe	4a	2.59	.
3	Mn	8b	13	N	8b	3.15	.
3	Mn	8b	14	N	8b	1.88	.
3	Mn	8b	15	N	8b	1.82	.
3	Mn	8b	16	N	8b	3.11	.
3	Mn	8b	17	N	8b	1.87	.
3	Mn	8b	18	N	8b	3.38	.
3	Mn	8b	19	N	8b	4.42	.
3	Mn	8b	20	N	8b	3.41	.
4	Mn	8b	5	Mn	8b	4.24	.
4	Mn	8b	6	Mn	8b	3.01	.
4	Mn	8b	7	Mn	8b	3.31	.
4	Mn	8b	8	Mn	8b	4.47	.
4	Mn	8b	9	Fe	4a	2.59	.
4	Mn	8b	10	Fe	4a	2.56	.
4	Mn	8b	11	Fe	4a	3.05	.
4	Mn	8b	12	Fe	4a	2.59	.
4	Mn	8b	13	N	8b	1.88	.
4	Mn	8b	14	N	8b	3.15	.
4	Mn	8b	15	N	8b	3.11	.
4	Mn	8b	16	N	8b	1.82	.
4	Mn	8b	17	N	8b	3.38	.
4	Mn	8b	18	N	8b	1.87	.
4	Mn	8b	19	N	8b	3.41	.
4	Mn	8b	20	N	8b	4.42	.
5	Mn	8b	6	Mn	8b	2.30	.
5	Mn	8b	7	Mn	8b	4.04	.
5	Mn	8b	8	Mn	8b	3.32	.
5	Mn	8b	9	Fe	4a	2.59	.
5	Mn	8b	10	Fe	4a	3.05	.
5	Mn	8b	11	Fe	4a	2.56	.
5	Mn	8b	12	Fe	4a	2.59	.
5	Mn	8b	13	N	8b	4.42	.
5	Mn	8b	14	N	8b	3.41	.
5	Mn	8b	15	N	8b	1.87	.
5	Mn	8b	16	N	8b	3.38	.
5	Mn	8b	17	N	8b	1.82	.
5	Mn	8b	18	N	8b	3.11	.
5	Mn	8b	19	N	8b	3.15	.
5	Mn	8b	20	N	8b	1.88	.
6	Mn	8b	7	Mn	8b	3.32	.
6	Mn	8b	8	Mn	8b	4.04	.
6	Mn	8b	9	Fe	4a	2.59	.
6	Mn	8b	10	Fe	4a	3.05	.
6	Mn	8b	11	Fe	4a	2.56	.
6	Mn	8b	12	Fe	4a	2.59	.
6	Mn	8b	13	N	8b	3.41	.
6	Mn	8b	14	N	8b	4.42	.
6	Mn	8b	15	N	8b	3.38	.
6	Mn	8b	16	N	8b	1.87	.
6	Mn	8b	17	N	8b	3.11	.
6	Mn	8b	18	N	8b	1.82	.
6	Mn	8b	19	N	8b	1.88	.
6	Mn	8b	20	N	8b	3.15	.
7	Mn	8b	8	Mn	8b	2.30	.
7	Mn	8b	9	Fe	4a	3.05	.
7	Mn	8b	10	Fe	4a	2.59	.
7	Mn	8b	11	Fe	4a	2.59	.
7	Mn	8b	12	Fe	4a	2.56	.
7	Mn	8b	13	N	8b	1.87	.
7	Mn	8b	14	N	8b	3.38	.
7	Mn	8b	15	N	8b	4.42	.
7	Mn	8b	16	N	8b	3.41	.
7	Mn	8b	17	N	8b	3.15	.
7	Mn	8b	18	N	8b	1.88	.
7	Mn	8b	19	N	8b	1.82	.
7	Mn	8b	20	N	8b	3.11	.
8	Mn	8b	9	Fe	4a	3.05	.
8	Mn	8b	10	Fe	4a	2.59	.
8	Mn	8b	11	Fe	4a	2.59	.
8	Mn	8b	12	Fe	4a	2.56	.
8	Mn	8b	13	N	8b	3.38	.
8	Mn	8b	14	N	8b	1.87	.
8	Mn	8b	15	N	8b	3.41	.
8	Mn	8b	16	N	8b	4.42	.
8	Mn	8b	17	N	8b	1.88	.
8	Mn	8b	18	N	8b	3.15	.
8	Mn	8b	19	N	8b	3.11	.
8	Mn	8b	20	N	8b	1.82	.
9	Fe	4a	10	Fe	4a	2.66	.
9	Fe	4a	11	Fe	4a	4.47	.
9	Fe	4a	12	Fe	4a	4.96	.
9	Fe	4a	13	N	8b	3.04	.
9	Fe	4a	14	N	8b	3.04	.
9	Fe	4a	15	N	8b	1.80	.
9	Fe	4a	16	N	8b	1.80	.
9	Fe	4a	17	N	8b	3.62	.
9	Fe	4a	18	N	8b	3.62	.
9	Fe	4a	19	N	8b	3.10	.
9	Fe	4a	20	N	8b	3.10	.
10	Fe	4a	11	Fe	4a	4.96	.
10	Fe	4a	12	Fe	4a	4.47	.
10	Fe	4a	13	N	8b	1.80	.
10	Fe	4a	14	N	8b	1.80	.
10	Fe	4a	15	N	8b	3.04	.
10	Fe	4a	16	N	8b	3.04	.
10	Fe	4a	17	N	8b	3.10	.
10	Fe	4a	18	N	8b	3.10	.
10	Fe	4a	19	N	8b	3.62	.
10	Fe	4a	20	N	8b	3.62	.
11	Fe	4a	12	Fe	4a	2.66	.
11	Fe	4a	13	N	8b	3.62	.
11	Fe	4a	14	N	8b	3.62	.
11	Fe	4a	15	N	8b	3.10	.
11	Fe	4a	16	N	8b	3.10	.
11	Fe	4a	17	N	8b	3.04	.
11	Fe	4a	18	N	8b	3.04	.
11	Fe	4a	19	N	8b	1.80	.
11	Fe	4a	20	N	8b	1.80	.
12	Fe	4a	13	N	8b	3.10	.
12	Fe	4a	14	N	8b	3.10	.
12	Fe	4a	15	N	8b	3.62	.
12	Fe	4a	16	N	8b	3.62	.
12	Fe	4a	17	N	8b	1.80	.
12	Fe	4a	18	N	8b	1.80	.
12	Fe	4a	19	N	8b	3.04	.
12	Fe	4a	20	N	8b	3.04	.
13	N	8b	14	N	8b	2.76	.
13	N	8b	15	N	8b	4.03	.
13	N	8b	16	N	8b	2.94	.
13	N	8b	17	N	8b	4.47	.
13	N	8b	18	N	8b	3.23	.
13	N	8b	19	N	8b	3.28	.
13	N	8b	20	N	8b	4.50	.
14	N	8b	15	N	8b	2.94	.
14	N	8b	16	N	8b	4.03	.
14	N	8b	17	N	8b	3.23	.
14	N	8b	18	N	8b	4.47	.
14	N	8b	19	N	8b	4.50	.
14	N	8b	20	N	8b	3.28	.
15	N	8b	16	N	8b	2.76	.
15	N	8b	17	N	8b	3.28	.
15	N	8b	18	N	8b	4.50	.
15	N	8b	19	N	8b	4.47	.
15	N	8b	20	N	8b	3.23	.
16	N	8b	17	N	8b	4.50	.
16	N	8b	18	N	8b	3.28	.
16	N	8b	19	N	8b	3.23	.
16	N	8b	20	N	8b	4.47	.
17	N	8b	18	N	8b	2.76	.
17	N	8b	19	N	8b	4.03	.
17	N	8b	20	N	8b	2.94	.
18	N	8b	19	N	8b	2.94	.
18	N	8b	20	N	8b	4.03	.
19	N	8b	20	N	8b	2.76	.

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) = (8, 8, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn2FeN2

ID:

MMD-2686

Explore database:

Compounds with the same formula: Mn2FeN2 (3 entries found)

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

Space group:

Crystal system

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

Mn2FeN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.4315

b (Å)

6.2059

c (Å)

5.2708

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

210.377

Density (g/cm3)

6.117

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

1.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn2FeN2

3 entries 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

10.82 μB/cell

Averaged magnetic moment

0.54 μB/atom

Magnetic polarization, Js = μ0Ms

0.60 T (= 477.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-1.31 MJ/m3 (= -1.72 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.14 MJ/m3 (= -1.49 meV/cell)

Magnetic anisotropy constant, Kb-a

0.18 MJ/m3 (= 0.23 meV/cell)

Magnetic easy axis

Mn₂FeN₂

Compounds with the same formula: Mn₂FeN₂ (3 entries found)

Mn₂FeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂FeN₂

10.82 μ_B/cell

0.54 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.60 T (= 477.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-1.31 MJ/m³ (= -1.72 meV/cell)

Magnetic anisotropy constant, K^b-c

-1.14 MJ/m³ (= -1.49 meV/cell)

Magnetic anisotropy constant, K^b-a

0.18 MJ/m³ (= 0.23 meV/cell)