Material:

Mn4Al11

ID:

MMD-980

Explore database:

Compounds with the same formula: Mn4Al11 (1 entry found)
Compounds with the same elements: Mn-Al (11 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Mn4Al11

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.0263

b (Å)

5.0466

c (Å)

8.7736

α (deg.)

105.299

β (deg.)

90.083

γ (deg.)

100.415

Volume (Å3)

210.842

Density (g/cm3)

4.068

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-267.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn4Al11

1 entry found

Compounds with the same elements: Mn-Al

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.00 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 2i 0.285827 0.149717 0.598618 0.74 . .
2 Mn 2i 0.714173 0.850283 0.401382 0.74 . .
3 Mn 2i 0.664607 0.610986 0.866796 -0.17 . .
4 Mn 2i 0.335393 0.389014 0.133204 -0.17 . .
5 Al 1a 0.000000 0.000000 0.000000 0.00 . .
6 Al 2i 0.948751 0.819413 0.675115 -0.01 . .
7 Al 2i 0.051249 0.180587 0.324885 -0.01 . .
8 Al 2i 0.800897 0.269584 0.632497 -0.01 . .
9 Al 2i 0.844793 0.531145 0.126747 0.00 . .
10 Al 2i 0.155207 0.468855 0.873253 0.00 . .
11 Al 2i 0.493457 0.892370 0.125154 -0.00 . .
12 Al 2i 0.506543 0.107630 0.874846 -0.00 . .
13 Al 2i 0.566953 0.328339 0.373932 -0.01 . .
14 Al 2i 0.433047 0.671661 0.626068 -0.01 . .
15 Al 2i 0.199103 0.730416 0.367503 -0.01 . .
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 2i 2 Mn 2i 3.12 .
1 Mn 2i 3 Mn 2i 3.17 .
1 Mn 2i 4 Mn 2i 4.52 .
1 Mn 2i 5 Al 1a 4.01 .
1 Mn 2i 6 Al 2i 2.38 .
1 Mn 2i 7 Al 2i 2.73 .
1 Mn 2i 8 Al 2i 2.55 .
1 Mn 2i 9 Al 2i 4.74 .
1 Mn 2i 10 Al 2i 2.68 .
1 Mn 2i 11 Al 2i 4.21 .
1 Mn 2i 12 Al 2i 2.74 .
1 Mn 2i 13 Al 2i 2.68 .
1 Mn 2i 14 Al 2i 2.55 .
1 Mn 2i 15 Al 2i 2.49 .
2 Mn 2i 3 Mn 2i 4.52 .
2 Mn 2i 4 Mn 2i 3.17 .
2 Mn 2i 5 Al 1a 4.01 .
2 Mn 2i 6 Al 2i 2.73 .
2 Mn 2i 7 Al 2i 2.38 .
2 Mn 2i 8 Al 2i 2.49 .
2 Mn 2i 9 Al 2i 2.68 .
2 Mn 2i 10 Al 2i 4.74 .
2 Mn 2i 11 Al 2i 2.74 .
2 Mn 2i 12 Al 2i 4.21 .
2 Mn 2i 13 Al 2i 2.55 .
2 Mn 2i 14 Al 2i 2.68 .
2 Mn 2i 15 Al 2i 2.55 .
3 Mn 2i 4 Mn 2i 3.19 .
3 Mn 2i 5 Al 1a 2.38 .
3 Mn 2i 6 Al 2i 2.52 .
3 Mn 2i 7 Al 2i 4.48 .
3 Mn 2i 8 Al 2i 2.50 .
3 Mn 2i 9 Al 2i 2.61 .
3 Mn 2i 10 Al 2i 2.54 .
3 Mn 2i 11 Al 2i 2.58 .
3 Mn 2i 12 Al 2i 2.54 .
3 Mn 2i 13 Al 2i 4.18 .
3 Mn 2i 14 Al 2i 2.52 .
3 Mn 2i 15 Al 2i 4.93 .
4 Mn 2i 5 Al 1a 2.38 .
4 Mn 2i 6 Al 2i 4.48 .
4 Mn 2i 7 Al 2i 2.52 .
4 Mn 2i 8 Al 2i 4.93 .
4 Mn 2i 9 Al 2i 2.54 .
4 Mn 2i 10 Al 2i 2.61 .
4 Mn 2i 11 Al 2i 2.54 .
4 Mn 2i 12 Al 2i 2.58 .
4 Mn 2i 13 Al 2i 2.52 .
4 Mn 2i 14 Al 2i 4.18 .
4 Mn 2i 15 Al 2i 2.50 .
5 Al 1a 6 Al 2i 2.75 .
5 Al 1a 7 Al 2i 2.75 .
5 Al 1a 8 Al 2i 4.01 .
5 Al 1a 9 Al 2i 2.86 .
5 Al 1a 10 Al 2i 2.86 .
5 Al 1a 11 Al 2i 2.79 .
5 Al 1a 12 Al 2i 2.79 .
5 Al 1a 13 Al 2i 4.09 .
5 Al 1a 14 Al 2i 4.09 .
5 Al 1a 15 Al 2i 4.01 .
6 Al 2i 7 Al 2i 3.93 .
6 Al 2i 8 Al 2i 2.63 .
6 Al 2i 9 Al 2i 4.57 .
6 Al 2i 10 Al 2i 3.08 .
6 Al 2i 11 Al 2i 4.53 .
6 Al 2i 12 Al 2i 3.16 .
6 Al 2i 13 Al 2i 3.41 .
6 Al 2i 14 Al 2i 2.57 .
6 Al 2i 15 Al 2i 2.94 .
7 Al 2i 8 Al 2i 2.94 .
7 Al 2i 9 Al 2i 3.08 .
7 Al 2i 10 Al 2i 4.57 .
7 Al 2i 11 Al 2i 3.16 .
7 Al 2i 12 Al 2i 4.53 .
7 Al 2i 13 Al 2i 2.57 .
7 Al 2i 14 Al 2i 3.41 .
7 Al 2i 15 Al 2i 2.63 .
8 Al 2i 9 Al 2i 4.18 .
8 Al 2i 10 Al 2i 2.62 .
8 Al 2i 11 Al 2i 4.50 .
8 Al 2i 12 Al 2i 2.80 .
8 Al 2i 13 Al 2i 2.66 .
8 Al 2i 14 Al 2i 2.99 .
8 Al 2i 15 Al 2i 3.93 .
9 Al 2i 10 Al 2i 2.70 .
9 Al 2i 11 Al 2i 2.76 .
9 Al 2i 12 Al 2i 2.92 .
9 Al 2i 13 Al 2i 2.89 .
9 Al 2i 14 Al 2i 4.78 .
9 Al 2i 15 Al 2i 2.62 .
10 Al 2i 11 Al 2i 2.92 .
10 Al 2i 12 Al 2i 2.76 .
10 Al 2i 13 Al 2i 4.78 .
10 Al 2i 14 Al 2i 2.89 .
10 Al 2i 15 Al 2i 4.18 .
11 Al 2i 12 Al 2i 2.69 .
11 Al 2i 13 Al 2i 2.63 .
11 Al 2i 14 Al 2i 4.22 .
11 Al 2i 15 Al 2i 2.80 .
12 Al 2i 13 Al 2i 4.22 .
12 Al 2i 14 Al 2i 2.63 .
12 Al 2i 15 Al 2i 4.50 .
13 Al 2i 14 Al 2i 2.60 .
13 Al 2i 15 Al 2i 2.99 .
14 Al 2i 15 Al 2i 2.66 .
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:


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)

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-2856
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