NovoMag Database

Material:

MnAlFe₂

ID:

MMD-2759

Explore database:

Compounds with the same formula: MnAlFe₂ (2 entries found)

Compounds with the same elements: Mn-Al-Fe (2 entries found)

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	MnAlFe₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	5.6793
b (Å)	5.6793
c (Å)	5.6793
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	183.179
Density (g/cm³)	7.020

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-187.6 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: MnAlFe₂	2 entries found
Compounds with the same elements: Mn-Al-Fe	2 entries found
Binary compounds in Mn-Al system	11 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Al-Fe system	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	8.07 μ_B/cell
Averaged magnetic moment	0.50 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.51 T (= 405.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	0.67 MJ/m³ (= 0.76 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	1.79

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	4b	0.000000	0.000000	0.500000	2.25	.	.
2	Mn	4b	0.000000	0.500000	0.000000	2.25	.	.
3	Mn	4b	0.500000	0.000000	0.000000	2.25	.	.
4	Mn	4b	0.500000	0.500000	0.500000	2.25	.	.
5	Al	4a	0.000000	0.000000	0.000000	-0.01	.	.
6	Al	4a	0.000000	0.500000	0.500000	-0.01	.	.
7	Al	4a	0.500000	0.000000	0.500000	-0.01	.	.
8	Al	4a	0.500000	0.500000	0.000000	-0.01	.	.
9	Fe	8c	0.750000	0.250000	0.750000	-0.13	.	.
10	Fe	8c	0.250000	0.750000	0.250000	-0.13	.	.
11	Fe	8c	0.750000	0.750000	0.250000	-0.13	.	.
12	Fe	8c	0.250000	0.250000	0.750000	-0.13	.	.
13	Fe	8c	0.250000	0.250000	0.250000	-0.13	.	.
14	Fe	8c	0.750000	0.750000	0.750000	-0.13	.	.
15	Fe	8c	0.250000	0.750000	0.750000	-0.13	.	.
16	Fe	8c	0.750000	0.250000	0.250000	-0.13	.	.

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	4b	2	Mn	4b	4.02	.
1	Mn	4b	3	Mn	4b	4.02	.
1	Mn	4b	4	Mn	4b	4.02	.
1	Mn	4b	5	Al	4a	2.84	.
1	Mn	4b	6	Al	4a	2.84	.
1	Mn	4b	7	Al	4a	2.84	.
1	Mn	4b	8	Al	4a	4.92	.
1	Mn	4b	9	Fe	8c	2.46	.
1	Mn	4b	10	Fe	8c	2.46	.
1	Mn	4b	11	Fe	8c	2.46	.
1	Mn	4b	12	Fe	8c	2.46	.
1	Mn	4b	13	Fe	8c	2.46	.
1	Mn	4b	14	Fe	8c	2.46	.
1	Mn	4b	15	Fe	8c	2.46	.
1	Mn	4b	16	Fe	8c	2.46	.
2	Mn	4b	3	Mn	4b	4.02	.
2	Mn	4b	4	Mn	4b	4.02	.
2	Mn	4b	5	Al	4a	2.84	.
2	Mn	4b	6	Al	4a	2.84	.
2	Mn	4b	7	Al	4a	4.92	.
2	Mn	4b	8	Al	4a	2.84	.
2	Mn	4b	9	Fe	8c	2.46	.
2	Mn	4b	10	Fe	8c	2.46	.
2	Mn	4b	11	Fe	8c	2.46	.
2	Mn	4b	12	Fe	8c	2.46	.
2	Mn	4b	13	Fe	8c	2.46	.
2	Mn	4b	14	Fe	8c	2.46	.
2	Mn	4b	15	Fe	8c	2.46	.
2	Mn	4b	16	Fe	8c	2.46	.
3	Mn	4b	4	Mn	4b	4.02	.
3	Mn	4b	5	Al	4a	2.84	.
3	Mn	4b	6	Al	4a	4.92	.
3	Mn	4b	7	Al	4a	2.84	.
3	Mn	4b	8	Al	4a	2.84	.
3	Mn	4b	9	Fe	8c	2.46	.
3	Mn	4b	10	Fe	8c	2.46	.
3	Mn	4b	11	Fe	8c	2.46	.
3	Mn	4b	12	Fe	8c	2.46	.
3	Mn	4b	13	Fe	8c	2.46	.
3	Mn	4b	14	Fe	8c	2.46	.
3	Mn	4b	15	Fe	8c	2.46	.
3	Mn	4b	16	Fe	8c	2.46	.
4	Mn	4b	5	Al	4a	4.92	.
4	Mn	4b	6	Al	4a	2.84	.
4	Mn	4b	7	Al	4a	2.84	.
4	Mn	4b	8	Al	4a	2.84	.
4	Mn	4b	9	Fe	8c	2.46	.
4	Mn	4b	10	Fe	8c	2.46	.
4	Mn	4b	11	Fe	8c	2.46	.
4	Mn	4b	12	Fe	8c	2.46	.
4	Mn	4b	13	Fe	8c	2.46	.
4	Mn	4b	14	Fe	8c	2.46	.
4	Mn	4b	15	Fe	8c	2.46	.
4	Mn	4b	16	Fe	8c	2.46	.
5	Al	4a	6	Al	4a	4.02	.
5	Al	4a	7	Al	4a	4.02	.
5	Al	4a	8	Al	4a	4.02	.
5	Al	4a	9	Fe	8c	2.46	.
5	Al	4a	10	Fe	8c	2.46	.
5	Al	4a	11	Fe	8c	2.46	.
5	Al	4a	12	Fe	8c	2.46	.
5	Al	4a	13	Fe	8c	2.46	.
5	Al	4a	14	Fe	8c	2.46	.
5	Al	4a	15	Fe	8c	2.46	.
5	Al	4a	16	Fe	8c	2.46	.
6	Al	4a	7	Al	4a	4.02	.
6	Al	4a	8	Al	4a	4.02	.
6	Al	4a	9	Fe	8c	2.46	.
6	Al	4a	10	Fe	8c	2.46	.
6	Al	4a	11	Fe	8c	2.46	.
6	Al	4a	12	Fe	8c	2.46	.
6	Al	4a	13	Fe	8c	2.46	.
6	Al	4a	14	Fe	8c	2.46	.
6	Al	4a	15	Fe	8c	2.46	.
6	Al	4a	16	Fe	8c	2.46	.
7	Al	4a	8	Al	4a	4.02	.
7	Al	4a	9	Fe	8c	2.46	.
7	Al	4a	10	Fe	8c	2.46	.
7	Al	4a	11	Fe	8c	2.46	.
7	Al	4a	12	Fe	8c	2.46	.
7	Al	4a	13	Fe	8c	2.46	.
7	Al	4a	14	Fe	8c	2.46	.
7	Al	4a	15	Fe	8c	2.46	.
7	Al	4a	16	Fe	8c	2.46	.
8	Al	4a	9	Fe	8c	2.46	.
8	Al	4a	10	Fe	8c	2.46	.
8	Al	4a	11	Fe	8c	2.46	.
8	Al	4a	12	Fe	8c	2.46	.
8	Al	4a	13	Fe	8c	2.46	.
8	Al	4a	14	Fe	8c	2.46	.
8	Al	4a	15	Fe	8c	2.46	.
8	Al	4a	16	Fe	8c	2.46	.
9	Fe	8c	10	Fe	8c	4.92	.
9	Fe	8c	11	Fe	8c	4.02	.
9	Fe	8c	12	Fe	8c	2.84	.
9	Fe	8c	13	Fe	8c	4.02	.
9	Fe	8c	14	Fe	8c	2.84	.
9	Fe	8c	15	Fe	8c	4.02	.
9	Fe	8c	16	Fe	8c	2.84	.
10	Fe	8c	11	Fe	8c	2.84	.
10	Fe	8c	12	Fe	8c	4.02	.
10	Fe	8c	13	Fe	8c	2.84	.
10	Fe	8c	14	Fe	8c	4.02	.
10	Fe	8c	15	Fe	8c	2.84	.
10	Fe	8c	16	Fe	8c	4.02	.
11	Fe	8c	12	Fe	8c	4.92	.
11	Fe	8c	13	Fe	8c	4.02	.
11	Fe	8c	14	Fe	8c	2.84	.
11	Fe	8c	15	Fe	8c	4.02	.
11	Fe	8c	16	Fe	8c	2.84	.
12	Fe	8c	13	Fe	8c	2.84	.
12	Fe	8c	14	Fe	8c	4.02	.
12	Fe	8c	15	Fe	8c	2.84	.
12	Fe	8c	16	Fe	8c	4.02	.
13	Fe	8c	14	Fe	8c	4.92	.
13	Fe	8c	15	Fe	8c	4.02	.
13	Fe	8c	16	Fe	8c	2.84	.
14	Fe	8c	15	Fe	8c	2.84	.
14	Fe	8c	16	Fe	8c	4.02	.
15	Fe	8c	16	Fe	8c	4.92	.

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

Material:

MnAlFe2

ID:

MMD-2759

Explore database:

Compounds with the same formula: MnAlFe2 (2 entries found)

Compounds with the same elements: Mn-Al-Fe (2 entries found)

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

MnAlFe2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.6793

b (Å)

5.6793

c (Å)

5.6793

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

183.179

Density (g/cm3)

7.020

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-187.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: MnAlFe2

2 entries found

Compounds with the same elements: Mn-Al-Fe

2 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Al-Fe system

10 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.07 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.51 T (= 405.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.67 MJ/m3 (= 0.76 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.79

MnAlFe₂

Compounds with the same formula: MnAlFe₂ (2 entries found)

MnAlFe₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnAlFe₂

8.07 μ_B/cell

0.50 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.51 T (= 405.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.67 MJ/m³ (= 0.76 meV/cell)