Material:

Mn5Al2V

ID:

MMD-2894

Explore database:

Compounds with the same formula: Mn5Al2V (1 entry found)
Compounds with the same elements: Mn-Al-V (4 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn5Al2V

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.0955

b (Å)

4.0955

c (Å)

20.0379

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

291.065

Density (g/cm3)

6.497

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-184.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Mn5Al2V

1 entry found

Compounds with the same elements: Mn-Al-V

4 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Al-V system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.35 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 6c 0.666667 0.333333 0.707809 1.33 . .
2 Mn 6c 0.000000 0.000000 0.875585 1.34 . .
3 Mn 6c 0.000000 0.000000 0.625524 1.33 . .
4 Mn 6c 0.333333 0.666667 0.791082 1.34 . .
5 Mn 6c 0.333333 0.666667 0.666667 1.14 . .
6 Mn 6c 0.333333 0.666667 0.041143 1.33 . .
7 Mn 6c 0.666667 0.333333 0.208918 1.34 . .
8 Mn 6c 0.666667 0.333333 0.958857 1.33 . .
9 Mn 6c 0.000000 0.000000 0.124415 1.34 . .
10 Mn 6c 0.000000 0.000000 0.000000 1.14 . .
11 Mn 6c 0.000000 0.000000 0.374476 1.33 . .
12 Mn 6c 0.333333 0.666667 0.542252 1.34 . .
13 Mn 3a 0.333333 0.666667 0.292191 1.33 . .
14 Mn 3a 0.666667 0.333333 0.457748 1.34 . .
15 Mn 3a 0.666667 0.333333 0.333333 1.14 . .
16 Al 6c 0.000000 0.000000 0.749223 -0.02 . .
17 Al 6c 0.333333 0.666667 0.917444 -0.02 . .
18 Al 6c 0.666667 0.333333 0.082556 -0.02 . .
19 Al 6c 0.000000 0.000000 0.250777 -0.02 . .
20 Al 6c 0.333333 0.666667 0.415889 -0.02 . .
21 Al 6c 0.666667 0.333333 0.584111 -0.02 . .
22 V 3b 0.666667 0.333333 0.833333 -0.74 . .
23 V 3b 0.333333 0.666667 0.166667 -0.74 . .
24 V 3b 0.000000 0.000000 0.500000 -0.74 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 6c 2 Mn 6c 4.11 .
1 Mn 6c 3 Mn 6c 2.88 .
1 Mn 6c 4 Mn 6c 2.89 .
1 Mn 6c 5 Mn 6c 2.50 .
1 Mn 6c 6 Mn 6c 7.09 .
1 Mn 6c 7 Mn 6c 10.00 .
1 Mn 6c 8 Mn 6c 5.03 .
1 Mn 6c 9 Mn 6c 8.68 .
1 Mn 6c 10 Mn 6c 6.31 .
1 Mn 6c 11 Mn 6c 7.09 .
1 Mn 6c 12 Mn 6c 4.07 .
1 Mn 6c 13 Mn 3a 8.66 .
1 Mn 6c 14 Mn 3a 5.01 .
1 Mn 6c 15 Mn 3a 7.50 .
1 Mn 6c 16 Al 6c 2.51 .
1 Mn 6c 17 Al 6c 4.82 .
1 Mn 6c 18 Al 6c 7.51 .
1 Mn 6c 19 Al 6c 9.46 .
1 Mn 6c 20 Al 6c 6.31 .
1 Mn 6c 21 Al 6c 2.48 .
1 Mn 6c 22 V 3b 2.52 .
1 Mn 6c 23 V 3b 9.49 .
1 Mn 6c 24 V 3b 4.79 .
2 Mn 6c 3 Mn 6c 5.01 .
2 Mn 6c 4 Mn 6c 2.91 .
2 Mn 6c 5 Mn 6c 4.81 .
2 Mn 6c 6 Mn 6c 4.07 .
2 Mn 6c 7 Mn 6c 7.09 .
2 Mn 6c 8 Mn 6c 2.89 .
2 Mn 6c 9 Mn 6c 4.99 .
2 Mn 6c 10 Mn 6c 2.49 .
2 Mn 6c 11 Mn 6c 10.00 .
2 Mn 6c 12 Mn 6c 7.09 .
2 Mn 6c 13 Mn 3a 8.68 .
2 Mn 6c 14 Mn 3a 8.70 .
2 Mn 6c 15 Mn 3a 9.47 .
2 Mn 6c 16 Al 6c 2.53 .
2 Mn 6c 17 Al 6c 2.51 .
2 Mn 6c 18 Al 6c 4.77 .
2 Mn 6c 19 Al 6c 7.52 .
2 Mn 6c 20 Al 6c 9.51 .
2 Mn 6c 21 Al 6c 6.30 .
2 Mn 6c 22 V 3b 2.51 .
2 Mn 6c 23 V 3b 6.29 .
2 Mn 6c 24 V 3b 7.53 .
3 Mn 6c 4 Mn 6c 4.07 .
3 Mn 6c 5 Mn 6c 2.50 .
3 Mn 6c 6 Mn 6c 8.66 .
3 Mn 6c 7 Mn 6c 8.68 .
3 Mn 6c 8 Mn 6c 7.09 .
3 Mn 6c 9 Mn 6c 10.00 .
3 Mn 6c 10 Mn 6c 7.50 .
3 Mn 6c 11 Mn 6c 5.03 .
3 Mn 6c 12 Mn 6c 2.89 .
3 Mn 6c 13 Mn 3a 7.09 .
3 Mn 6c 14 Mn 3a 4.11 .
3 Mn 6c 15 Mn 3a 6.31 .
3 Mn 6c 16 Al 6c 2.48 .
3 Mn 6c 17 Al 6c 6.31 .
3 Mn 6c 18 Al 6c 9.46 .
3 Mn 6c 19 Al 6c 7.51 .
3 Mn 6c 20 Al 6c 4.82 .
3 Mn 6c 21 Al 6c 2.51 .
3 Mn 6c 22 V 3b 4.79 .
3 Mn 6c 23 V 3b 9.49 .
3 Mn 6c 24 V 3b 2.52 .
4 Mn 6c 5 Mn 6c 2.49 .
4 Mn 6c 6 Mn 6c 5.01 .
4 Mn 6c 7 Mn 6c 8.70 .
4 Mn 6c 8 Mn 6c 4.11 .
4 Mn 6c 9 Mn 6c 7.09 .
4 Mn 6c 10 Mn 6c 4.81 .
4 Mn 6c 11 Mn 6c 8.68 .
4 Mn 6c 12 Mn 6c 4.99 .
4 Mn 6c 13 Mn 3a 10.00 .
4 Mn 6c 14 Mn 3a 7.09 .
4 Mn 6c 15 Mn 3a 9.47 .
4 Mn 6c 16 Al 6c 2.51 .
4 Mn 6c 17 Al 6c 2.53 .
4 Mn 6c 18 Al 6c 6.30 .
4 Mn 6c 19 Al 6c 9.51 .
4 Mn 6c 20 Al 6c 7.52 .
4 Mn 6c 21 Al 6c 4.77 .
4 Mn 6c 22 V 3b 2.51 .
4 Mn 6c 23 V 3b 7.53 .
4 Mn 6c 24 V 3b 6.29 .
5 Mn 6c 6 Mn 6c 7.50 .
5 Mn 6c 7 Mn 6c 9.47 .
5 Mn 6c 8 Mn 6c 6.31 .
5 Mn 6c 9 Mn 6c 9.47 .
5 Mn 6c 10 Mn 6c 7.09 .
5 Mn 6c 11 Mn 6c 6.31 .
5 Mn 6c 12 Mn 6c 2.49 .
5 Mn 6c 13 Mn 3a 7.50 .
5 Mn 6c 14 Mn 3a 4.81 .
5 Mn 6c 15 Mn 3a 7.09 .
5 Mn 6c 16 Al 6c 2.89 .
5 Mn 6c 17 Al 6c 5.03 .
5 Mn 6c 18 Al 6c 8.66 .
5 Mn 6c 19 Al 6c 8.66 .
5 Mn 6c 20 Al 6c 5.03 .
5 Mn 6c 21 Al 6c 2.89 .
5 Mn 6c 22 V 3b 4.09 .
5 Mn 6c 23 V 3b 10.02 .
5 Mn 6c 24 V 3b 4.09 .
6 Mn 6c 7 Mn 6c 4.11 .
6 Mn 6c 8 Mn 6c 2.88 .
6 Mn 6c 9 Mn 6c 2.89 .
6 Mn 6c 10 Mn 6c 2.50 .
6 Mn 6c 11 Mn 6c 7.09 .
6 Mn 6c 12 Mn 6c 10.00 .
6 Mn 6c 13 Mn 3a 5.03 .
6 Mn 6c 14 Mn 3a 8.68 .
6 Mn 6c 15 Mn 3a 6.31 .
6 Mn 6c 16 Al 6c 6.31 .
6 Mn 6c 17 Al 6c 2.48 .
6 Mn 6c 18 Al 6c 2.51 .
6 Mn 6c 19 Al 6c 4.82 .
6 Mn 6c 20 Al 6c 7.51 .
6 Mn 6c 21 Al 6c 9.46 .
6 Mn 6c 22 V 3b 4.79 .
6 Mn 6c 23 V 3b 2.52 .
6 Mn 6c 24 V 3b 9.49 .
7 Mn 6c 8 Mn 6c 5.01 .
7 Mn 6c 9 Mn 6c 2.91 .
7 Mn 6c 10 Mn 6c 4.81 .
7 Mn 6c 11 Mn 6c 4.07 .
7 Mn 6c 12 Mn 6c 7.09 .
7 Mn 6c 13 Mn 3a 2.89 .
7 Mn 6c 14 Mn 3a 4.99 .
7 Mn 6c 15 Mn 3a 2.49 .
7 Mn 6c 16 Al 6c 9.51 .
7 Mn 6c 17 Al 6c 6.30 .
7 Mn 6c 18 Al 6c 2.53 .
7 Mn 6c 19 Al 6c 2.51 .
7 Mn 6c 20 Al 6c 4.77 .
7 Mn 6c 21 Al 6c 7.52 .
7 Mn 6c 22 V 3b 7.53 .
7 Mn 6c 23 V 3b 2.51 .
7 Mn 6c 24 V 3b 6.29 .
8 Mn 6c 9 Mn 6c 4.07 .
8 Mn 6c 10 Mn 6c 2.50 .
8 Mn 6c 11 Mn 6c 8.66 .
8 Mn 6c 12 Mn 6c 8.68 .
8 Mn 6c 13 Mn 3a 7.09 .
8 Mn 6c 14 Mn 3a 10.00 .
8 Mn 6c 15 Mn 3a 7.50 .
8 Mn 6c 16 Al 6c 4.82 .
8 Mn 6c 17 Al 6c 2.51 .
8 Mn 6c 18 Al 6c 2.48 .
8 Mn 6c 19 Al 6c 6.31 .
8 Mn 6c 20 Al 6c 9.46 .
8 Mn 6c 21 Al 6c 7.51 .
8 Mn 6c 22 V 3b 2.52 .
8 Mn 6c 23 V 3b 4.79 .
8 Mn 6c 24 V 3b 9.49 .
9 Mn 6c 10 Mn 6c 2.49 .
9 Mn 6c 11 Mn 6c 5.01 .
9 Mn 6c 12 Mn 6c 8.70 .
9 Mn 6c 13 Mn 3a 4.11 .
9 Mn 6c 14 Mn 3a 7.09 .
9 Mn 6c 15 Mn 3a 4.81 .
9 Mn 6c 16 Al 6c 7.52 .
9 Mn 6c 17 Al 6c 4.77 .
9 Mn 6c 18 Al 6c 2.51 .
9 Mn 6c 19 Al 6c 2.53 .
9 Mn 6c 20 Al 6c 6.30 .
9 Mn 6c 21 Al 6c 9.51 .
9 Mn 6c 22 V 3b 6.29 .
9 Mn 6c 23 V 3b 2.51 .
9 Mn 6c 24 V 3b 7.53 .
10 Mn 6c 11 Mn 6c 7.50 .
10 Mn 6c 12 Mn 6c 9.47 .
10 Mn 6c 13 Mn 3a 6.31 .
10 Mn 6c 14 Mn 3a 9.47 .
10 Mn 6c 15 Mn 3a 7.09 .
10 Mn 6c 16 Al 6c 5.03 .
10 Mn 6c 17 Al 6c 2.89 .
10 Mn 6c 18 Al 6c 2.89 .
10 Mn 6c 19 Al 6c 5.03 .
10 Mn 6c 20 Al 6c 8.66 .
10 Mn 6c 21 Al 6c 8.66 .
10 Mn 6c 22 V 3b 4.09 .
10 Mn 6c 23 V 3b 4.09 .
10 Mn 6c 24 V 3b 10.02 .
11 Mn 6c 12 Mn 6c 4.11 .
11 Mn 6c 13 Mn 3a 2.88 .
11 Mn 6c 14 Mn 3a 2.89 .
11 Mn 6c 15 Mn 3a 2.50 .
11 Mn 6c 16 Al 6c 7.51 .
11 Mn 6c 17 Al 6c 9.46 .
11 Mn 6c 18 Al 6c 6.31 .
11 Mn 6c 19 Al 6c 2.48 .
11 Mn 6c 20 Al 6c 2.51 .
11 Mn 6c 21 Al 6c 4.82 .
11 Mn 6c 22 V 3b 9.49 .
11 Mn 6c 23 V 3b 4.79 .
11 Mn 6c 24 V 3b 2.52 .
12 Mn 6c 13 Mn 3a 5.01 .
12 Mn 6c 14 Mn 3a 2.91 .
12 Mn 6c 15 Mn 3a 4.81 .
12 Mn 6c 16 Al 6c 4.77 .
12 Mn 6c 17 Al 6c 7.52 .
12 Mn 6c 18 Al 6c 9.51 .
12 Mn 6c 19 Al 6c 6.30 .
12 Mn 6c 20 Al 6c 2.53 .
12 Mn 6c 21 Al 6c 2.51 .
12 Mn 6c 22 V 3b 6.29 .
12 Mn 6c 23 V 3b 7.53 .
12 Mn 6c 24 V 3b 2.51 .
13 Mn 3a 14 Mn 3a 4.07 .
13 Mn 3a 15 Mn 3a 2.50 .
13 Mn 3a 16 Al 6c 9.46 .
13 Mn 3a 17 Al 6c 7.51 .
13 Mn 3a 18 Al 6c 4.82 .
13 Mn 3a 19 Al 6c 2.51 .
13 Mn 3a 20 Al 6c 2.48 .
13 Mn 3a 21 Al 6c 6.31 .
13 Mn 3a 22 V 3b 9.49 .
13 Mn 3a 23 V 3b 2.52 .
13 Mn 3a 24 V 3b 4.79 .
14 Mn 3a 15 Mn 3a 2.49 .
14 Mn 3a 16 Al 6c 6.30 .
14 Mn 3a 17 Al 6c 9.51 .
14 Mn 3a 18 Al 6c 7.52 .
14 Mn 3a 19 Al 6c 4.77 .
14 Mn 3a 20 Al 6c 2.51 .
14 Mn 3a 21 Al 6c 2.53 .
14 Mn 3a 22 V 3b 7.53 .
14 Mn 3a 23 V 3b 6.29 .
14 Mn 3a 24 V 3b 2.51 .
15 Mn 3a 16 Al 6c 8.66 .
15 Mn 3a 17 Al 6c 8.66 .
15 Mn 3a 18 Al 6c 5.03 .
15 Mn 3a 19 Al 6c 2.89 .
15 Mn 3a 20 Al 6c 2.89 .
15 Mn 3a 21 Al 6c 5.03 .
15 Mn 3a 22 V 3b 10.02 .
15 Mn 3a 23 V 3b 4.09 .
15 Mn 3a 24 V 3b 4.09 .
16 Al 6c 17 Al 6c 4.12 .
16 Al 6c 18 Al 6c 7.09 .
16 Al 6c 19 Al 6c 9.99 .
16 Al 6c 20 Al 6c 7.09 .
16 Al 6c 21 Al 6c 4.07 .
16 Al 6c 22 V 3b 2.90 .
16 Al 6c 23 V 3b 8.69 .
16 Al 6c 24 V 3b 4.99 .
17 Al 6c 18 Al 6c 4.07 .
17 Al 6c 19 Al 6c 7.09 .
17 Al 6c 20 Al 6c 9.99 .
17 Al 6c 21 Al 6c 7.09 .
17 Al 6c 22 V 3b 2.90 .
17 Al 6c 23 V 3b 4.99 .
17 Al 6c 24 V 3b 8.69 .
18 Al 6c 19 Al 6c 4.12 .
18 Al 6c 20 Al 6c 7.09 .
18 Al 6c 21 Al 6c 9.99 .
18 Al 6c 22 V 3b 4.99 .
18 Al 6c 23 V 3b 2.90 .
18 Al 6c 24 V 3b 8.69 .
19 Al 6c 20 Al 6c 4.07 .
19 Al 6c 21 Al 6c 7.09 .
19 Al 6c 22 V 3b 8.69 .
19 Al 6c 23 V 3b 2.90 .
19 Al 6c 24 V 3b 4.99 .
20 Al 6c 21 Al 6c 4.12 .
20 Al 6c 22 V 3b 8.69 .
20 Al 6c 23 V 3b 4.99 .
20 Al 6c 24 V 3b 2.90 .
21 Al 6c 22 V 3b 4.99 .
21 Al 6c 23 V 3b 8.69 .
21 Al 6c 24 V 3b 2.90 .
22 V 3b 23 V 3b 7.09 .
22 V 3b 24 V 3b 7.09 .
23 V 3b 24 V 3b 7.09 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1221708
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