NovoMag Database

Material:

Mn₂NbAl

ID:

MMD-3061

Explore database:

Compounds with the same formula: Mn₂NbAl (1 entry found)

Compounds with the same elements: Mn-Nb-Al (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	Mn₂NbAl
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)	6.0179
b (Å)	6.0179
c (Å)	6.0179
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	217.941
Density (g/cm³)	7.002

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-258.6 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: Mn₂NbAl	1 entry found
Compounds with the same elements: Mn-Nb-Al	2 entries found
Binary compounds in Mn-Nb system	1 entry found
Binary compounds in Mn-Al system	11 entries found
Binary compounds in Nb-Al system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	8.00 μ_B/cell
Averaged magnetic moment	0.50 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.43 T (= 342.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	8c	0.750000	0.750000	0.250000	1.20	.	.
2	Mn	8c	0.250000	0.750000	0.250000	1.20	.	.
3	Mn	8c	0.750000	0.250000	0.750000	1.20	.	.
4	Mn	8c	0.250000	0.250000	0.750000	1.20	.	.
5	Mn	8c	0.250000	0.750000	0.750000	1.20	.	.
6	Mn	8c	0.750000	0.750000	0.750000	1.20	.	.
7	Mn	8c	0.250000	0.250000	0.250000	1.20	.	.
8	Mn	8c	0.750000	0.250000	0.250000	1.20	.	.
9	Nb	4a	0.000000	0.000000	0.000000	-0.31	.	.
10	Nb	4a	0.000000	0.500000	0.500000	-0.31	.	.
11	Nb	4a	0.500000	0.000000	0.500000	-0.31	.	.
12	Nb	4a	0.500000	0.500000	0.000000	-0.31	.	.
13	Al	4b	0.000000	0.500000	0.000000	-0.03	.	.
14	Al	4b	0.000000	0.000000	0.500000	-0.03	.	.
15	Al	4b	0.500000	0.500000	0.500000	-0.03	.	.
16	Al	4b	0.500000	0.000000	0.000000	-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	8c	2	Mn	8c	3.01	.
1	Mn	8c	3	Mn	8c	4.26	.
1	Mn	8c	4	Mn	8c	5.21	.
1	Mn	8c	5	Mn	8c	4.26	.
1	Mn	8c	6	Mn	8c	3.01	.
1	Mn	8c	7	Mn	8c	4.26	.
1	Mn	8c	8	Mn	8c	3.01	.
1	Mn	8c	9	Nb	4a	2.61	.
1	Mn	8c	10	Nb	4a	2.61	.
1	Mn	8c	11	Nb	4a	2.61	.
1	Mn	8c	12	Nb	4a	2.61	.
1	Mn	8c	13	Al	4b	2.61	.
1	Mn	8c	14	Al	4b	2.61	.
1	Mn	8c	15	Al	4b	2.61	.
1	Mn	8c	16	Al	4b	2.61	.
2	Mn	8c	3	Mn	8c	5.21	.
2	Mn	8c	4	Mn	8c	4.26	.
2	Mn	8c	5	Mn	8c	3.01	.
2	Mn	8c	6	Mn	8c	4.26	.
2	Mn	8c	7	Mn	8c	3.01	.
2	Mn	8c	8	Mn	8c	4.26	.
2	Mn	8c	9	Nb	4a	2.61	.
2	Mn	8c	10	Nb	4a	2.61	.
2	Mn	8c	11	Nb	4a	2.61	.
2	Mn	8c	12	Nb	4a	2.61	.
2	Mn	8c	13	Al	4b	2.61	.
2	Mn	8c	14	Al	4b	2.61	.
2	Mn	8c	15	Al	4b	2.61	.
2	Mn	8c	16	Al	4b	2.61	.
3	Mn	8c	4	Mn	8c	3.01	.
3	Mn	8c	5	Mn	8c	4.26	.
3	Mn	8c	6	Mn	8c	3.01	.
3	Mn	8c	7	Mn	8c	4.26	.
3	Mn	8c	8	Mn	8c	3.01	.
3	Mn	8c	9	Nb	4a	2.61	.
3	Mn	8c	10	Nb	4a	2.61	.
3	Mn	8c	11	Nb	4a	2.61	.
3	Mn	8c	12	Nb	4a	2.61	.
3	Mn	8c	13	Al	4b	2.61	.
3	Mn	8c	14	Al	4b	2.61	.
3	Mn	8c	15	Al	4b	2.61	.
3	Mn	8c	16	Al	4b	2.61	.
4	Mn	8c	5	Mn	8c	3.01	.
4	Mn	8c	6	Mn	8c	4.26	.
4	Mn	8c	7	Mn	8c	3.01	.
4	Mn	8c	8	Mn	8c	4.26	.
4	Mn	8c	9	Nb	4a	2.61	.
4	Mn	8c	10	Nb	4a	2.61	.
4	Mn	8c	11	Nb	4a	2.61	.
4	Mn	8c	12	Nb	4a	2.61	.
4	Mn	8c	13	Al	4b	2.61	.
4	Mn	8c	14	Al	4b	2.61	.
4	Mn	8c	15	Al	4b	2.61	.
4	Mn	8c	16	Al	4b	2.61	.
5	Mn	8c	6	Mn	8c	3.01	.
5	Mn	8c	7	Mn	8c	4.26	.
5	Mn	8c	8	Mn	8c	5.21	.
5	Mn	8c	9	Nb	4a	2.61	.
5	Mn	8c	10	Nb	4a	2.61	.
5	Mn	8c	11	Nb	4a	2.61	.
5	Mn	8c	12	Nb	4a	2.61	.
5	Mn	8c	13	Al	4b	2.61	.
5	Mn	8c	14	Al	4b	2.61	.
5	Mn	8c	15	Al	4b	2.61	.
5	Mn	8c	16	Al	4b	2.61	.
6	Mn	8c	7	Mn	8c	5.21	.
6	Mn	8c	8	Mn	8c	4.26	.
6	Mn	8c	9	Nb	4a	2.61	.
6	Mn	8c	10	Nb	4a	2.61	.
6	Mn	8c	11	Nb	4a	2.61	.
6	Mn	8c	12	Nb	4a	2.61	.
6	Mn	8c	13	Al	4b	2.61	.
6	Mn	8c	14	Al	4b	2.61	.
6	Mn	8c	15	Al	4b	2.61	.
6	Mn	8c	16	Al	4b	2.61	.
7	Mn	8c	8	Mn	8c	3.01	.
7	Mn	8c	9	Nb	4a	2.61	.
7	Mn	8c	10	Nb	4a	2.61	.
7	Mn	8c	11	Nb	4a	2.61	.
7	Mn	8c	12	Nb	4a	2.61	.
7	Mn	8c	13	Al	4b	2.61	.
7	Mn	8c	14	Al	4b	2.61	.
7	Mn	8c	15	Al	4b	2.61	.
7	Mn	8c	16	Al	4b	2.61	.
8	Mn	8c	9	Nb	4a	2.61	.
8	Mn	8c	10	Nb	4a	2.61	.
8	Mn	8c	11	Nb	4a	2.61	.
8	Mn	8c	12	Nb	4a	2.61	.
8	Mn	8c	13	Al	4b	2.61	.
8	Mn	8c	14	Al	4b	2.61	.
8	Mn	8c	15	Al	4b	2.61	.
8	Mn	8c	16	Al	4b	2.61	.
9	Nb	4a	10	Nb	4a	4.26	.
9	Nb	4a	11	Nb	4a	4.26	.
9	Nb	4a	12	Nb	4a	4.26	.
9	Nb	4a	13	Al	4b	3.01	.
9	Nb	4a	14	Al	4b	3.01	.
9	Nb	4a	15	Al	4b	5.21	.
9	Nb	4a	16	Al	4b	3.01	.
10	Nb	4a	11	Nb	4a	4.26	.
10	Nb	4a	12	Nb	4a	4.26	.
10	Nb	4a	13	Al	4b	3.01	.
10	Nb	4a	14	Al	4b	3.01	.
10	Nb	4a	15	Al	4b	3.01	.
10	Nb	4a	16	Al	4b	5.21	.
11	Nb	4a	12	Nb	4a	4.26	.
11	Nb	4a	13	Al	4b	5.21	.
11	Nb	4a	14	Al	4b	3.01	.
11	Nb	4a	15	Al	4b	3.01	.
11	Nb	4a	16	Al	4b	3.01	.
12	Nb	4a	13	Al	4b	3.01	.
12	Nb	4a	14	Al	4b	5.21	.
12	Nb	4a	15	Al	4b	3.01	.
12	Nb	4a	16	Al	4b	3.01	.
13	Al	4b	14	Al	4b	4.26	.
13	Al	4b	15	Al	4b	4.26	.
13	Al	4b	16	Al	4b	4.26	.
14	Al	4b	15	Al	4b	4.26	.
14	Al	4b	16	Al	4b	4.26	.
15	Al	4b	16	Al	4b	4.26	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn2NbAl

ID:

MMD-3061

Explore database:

Compounds with the same formula: Mn2NbAl (1 entry found)

Compounds with the same elements: Mn-Nb-Al (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

Mn2NbAl

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)

6.0179

b (Å)

6.0179

c (Å)

6.0179

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

217.941

Density (g/cm3)

7.002

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-258.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Mn2NbAl

1 entry found

Compounds with the same elements: Mn-Nb-Al

2 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Nb-Al system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.00 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Mn₂NbAl

Compounds with the same formula: Mn₂NbAl (1 entry found)

Mn₂NbAl

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₂NbAl

8.00 μ_B/cell

0.50 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.43 T (= 342.2 emu/cm³)

Curie temperature, T_C