NovoMag Database

Material:

MnAlFe₂

ID:

MMD-2556

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	216
Hermann-Mauguin	F-43m
Hall	F -4 2 3
Point group	-43m

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	4
Structure search	MP

Lattice parameters:

a (Å)	5.8161
b (Å)	5.8161
c (Å)	5.8161
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	196.740
Density (g/cm³)	6.536

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-128.6 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: 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	27.98 μ_B/cell
Averaged magnetic moment	1.75 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.66 T (= 1321.0 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	0.00 MJ/m³ (= 0.00 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.03

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	4d	0.250000	0.750000	0.250000	2.67	.	.
2	Mn	4d	0.250000	0.250000	0.750000	2.67	.	.
3	Mn	4d	0.750000	0.750000	0.750000	2.67	.	.
4	Mn	4d	0.750000	0.250000	0.250000	2.67	.	.
5	Al	4a	0.000000	0.000000	0.000000	-0.08	.	.
6	Al	4a	0.000000	0.500000	0.500000	-0.08	.	.
7	Al	4a	0.500000	0.000000	0.500000	-0.08	.	.
8	Al	4a	0.500000	0.500000	0.000000	-0.08	.	.
9	Fe	4c	0.750000	0.750000	0.250000	2.14	.	.
10	Fe	4c	0.000000	0.500000	0.000000	2.33	.	.
11	Fe	4c	0.750000	0.250000	0.750000	2.14	.	.
12	Fe	4c	0.000000	0.000000	0.500000	2.33	.	.
13	Fe	4b	0.250000	0.750000	0.750000	2.14	.	.
14	Fe	4b	0.500000	0.500000	0.500000	2.33	.	.
15	Fe	4b	0.250000	0.250000	0.250000	2.14	.	.
16	Fe	4b	0.500000	0.000000	0.000000	2.33	.	.

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	4d	2	Mn	4d	4.11	.
1	Mn	4d	3	Mn	4d	4.11	.
1	Mn	4d	4	Mn	4d	4.11	.
1	Mn	4d	5	Al	4a	2.52	.
1	Mn	4d	6	Al	4a	2.52	.
1	Mn	4d	7	Al	4a	2.52	.
1	Mn	4d	8	Al	4a	2.52	.
1	Mn	4d	9	Fe	4c	2.91	.
1	Mn	4d	10	Fe	4c	2.52	.
1	Mn	4d	11	Fe	4c	5.04	.
1	Mn	4d	12	Fe	4c	2.52	.
1	Mn	4d	13	Fe	4b	2.91	.
1	Mn	4d	14	Fe	4b	2.52	.
1	Mn	4d	15	Fe	4b	2.91	.
1	Mn	4d	16	Fe	4b	2.52	.
2	Mn	4d	3	Mn	4d	4.11	.
2	Mn	4d	4	Mn	4d	4.11	.
2	Mn	4d	5	Al	4a	2.52	.
2	Mn	4d	6	Al	4a	2.52	.
2	Mn	4d	7	Al	4a	2.52	.
2	Mn	4d	8	Al	4a	2.52	.
2	Mn	4d	9	Fe	4c	5.04	.
2	Mn	4d	10	Fe	4c	2.52	.
2	Mn	4d	11	Fe	4c	2.91	.
2	Mn	4d	12	Fe	4c	2.52	.
2	Mn	4d	13	Fe	4b	2.91	.
2	Mn	4d	14	Fe	4b	2.52	.
2	Mn	4d	15	Fe	4b	2.91	.
2	Mn	4d	16	Fe	4b	2.52	.
3	Mn	4d	4	Mn	4d	4.11	.
3	Mn	4d	5	Al	4a	2.52	.
3	Mn	4d	6	Al	4a	2.52	.
3	Mn	4d	7	Al	4a	2.52	.
3	Mn	4d	8	Al	4a	2.52	.
3	Mn	4d	9	Fe	4c	2.91	.
3	Mn	4d	10	Fe	4c	2.52	.
3	Mn	4d	11	Fe	4c	2.91	.
3	Mn	4d	12	Fe	4c	2.52	.
3	Mn	4d	13	Fe	4b	2.91	.
3	Mn	4d	14	Fe	4b	2.52	.
3	Mn	4d	15	Fe	4b	5.04	.
3	Mn	4d	16	Fe	4b	2.52	.
4	Mn	4d	5	Al	4a	2.52	.
4	Mn	4d	6	Al	4a	2.52	.
4	Mn	4d	7	Al	4a	2.52	.
4	Mn	4d	8	Al	4a	2.52	.
4	Mn	4d	9	Fe	4c	2.91	.
4	Mn	4d	10	Fe	4c	2.52	.
4	Mn	4d	11	Fe	4c	2.91	.
4	Mn	4d	12	Fe	4c	2.52	.
4	Mn	4d	13	Fe	4b	5.04	.
4	Mn	4d	14	Fe	4b	2.52	.
4	Mn	4d	15	Fe	4b	2.91	.
4	Mn	4d	16	Fe	4b	2.52	.
5	Al	4a	6	Al	4a	4.11	.
5	Al	4a	7	Al	4a	4.11	.
5	Al	4a	8	Al	4a	4.11	.
5	Al	4a	9	Fe	4c	2.52	.
5	Al	4a	10	Fe	4c	2.91	.
5	Al	4a	11	Fe	4c	2.52	.
5	Al	4a	12	Fe	4c	2.91	.
5	Al	4a	13	Fe	4b	2.52	.
5	Al	4a	14	Fe	4b	5.04	.
5	Al	4a	15	Fe	4b	2.52	.
5	Al	4a	16	Fe	4b	2.91	.
6	Al	4a	7	Al	4a	4.11	.
6	Al	4a	8	Al	4a	4.11	.
6	Al	4a	9	Fe	4c	2.52	.
6	Al	4a	10	Fe	4c	2.91	.
6	Al	4a	11	Fe	4c	2.52	.
6	Al	4a	12	Fe	4c	2.91	.
6	Al	4a	13	Fe	4b	2.52	.
6	Al	4a	14	Fe	4b	2.91	.
6	Al	4a	15	Fe	4b	2.52	.
6	Al	4a	16	Fe	4b	5.04	.
7	Al	4a	8	Al	4a	4.11	.
7	Al	4a	9	Fe	4c	2.52	.
7	Al	4a	10	Fe	4c	5.04	.
7	Al	4a	11	Fe	4c	2.52	.
7	Al	4a	12	Fe	4c	2.91	.
7	Al	4a	13	Fe	4b	2.52	.
7	Al	4a	14	Fe	4b	2.91	.
7	Al	4a	15	Fe	4b	2.52	.
7	Al	4a	16	Fe	4b	2.91	.
8	Al	4a	9	Fe	4c	2.52	.
8	Al	4a	10	Fe	4c	2.91	.
8	Al	4a	11	Fe	4c	2.52	.
8	Al	4a	12	Fe	4c	5.04	.
8	Al	4a	13	Fe	4b	2.52	.
8	Al	4a	14	Fe	4b	2.91	.
8	Al	4a	15	Fe	4b	2.52	.
8	Al	4a	16	Fe	4b	2.91	.
9	Fe	4c	10	Fe	4c	2.52	.
9	Fe	4c	11	Fe	4c	4.11	.
9	Fe	4c	12	Fe	4c	2.52	.
9	Fe	4c	13	Fe	4b	4.11	.
9	Fe	4c	14	Fe	4b	2.52	.
9	Fe	4c	15	Fe	4b	4.11	.
9	Fe	4c	16	Fe	4b	2.52	.
10	Fe	4c	11	Fe	4c	2.52	.
10	Fe	4c	12	Fe	4c	4.11	.
10	Fe	4c	13	Fe	4b	2.52	.
10	Fe	4c	14	Fe	4b	4.11	.
10	Fe	4c	15	Fe	4b	2.52	.
10	Fe	4c	16	Fe	4b	4.11	.
11	Fe	4c	12	Fe	4c	2.52	.
11	Fe	4c	13	Fe	4b	4.11	.
11	Fe	4c	14	Fe	4b	2.52	.
11	Fe	4c	15	Fe	4b	4.11	.
11	Fe	4c	16	Fe	4b	2.52	.
12	Fe	4c	13	Fe	4b	2.52	.
12	Fe	4c	14	Fe	4b	4.11	.
12	Fe	4c	15	Fe	4b	2.52	.
12	Fe	4c	16	Fe	4b	4.11	.
13	Fe	4b	14	Fe	4b	2.52	.
13	Fe	4b	15	Fe	4b	4.11	.
13	Fe	4b	16	Fe	4b	2.52	.
14	Fe	4b	15	Fe	4b	2.52	.
14	Fe	4b	16	Fe	4b	4.11	.
15	Fe	4b	16	Fe	4b	2.52	.

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

Material:

MnAlFe2

ID:

MMD-2556

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

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

-43m

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.8161

b (Å)

5.8161

c (Å)

5.8161

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.740

Density (g/cm3)

6.536

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-128.6 meV/atom

Formation energy above hull

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

27.98 μB/cell

Averaged magnetic moment

1.75 μB/atom

Magnetic polarization, Js = μ0Ms

1.66 T (= 1321.0 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.03

Atomic positions (fractional coordinates) and site-specific magnetic data:

MnAlFe₂

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

MnAlFe₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnAlFe₂

27.98 μ_B/cell

1.75 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.66 T (= 1321.0 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)