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Mn5Al3

Alexandria ALEX

Alex-ID: agm005523536 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Mn5Al3
Alex-ID
agm005523536
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
212.42
ų
Cell a
7.2184
Å
Cell b
7.2184
Å
Cell c
4.7074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Al3
Mn
10.00 · 62.5%
Al
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.0436
eV/atom
Corrected total energy
-114.8664
eV
Raw total energy
-114.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.1699
Total magnetisation
20.1266
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

MnAl Mn2Al

Computed at

2023-07-04 10:05:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005523536).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005523536
data_agm005523536
_cell_length_a     7.21841
_cell_length_b     7.21841
_cell_length_c     4.70740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.41939
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.33333 0.66667 0.00000 1.00000
  Mn2 Mn 0.66667 0.33333 0.50000 1.00000
  Mn3 Mn 0.66667 0.33333 0.00000 1.00000
  Mn4 Mn 0.33333 0.66667 0.50000 1.00000
  Mn5 Mn 0.23338 0.00000 0.25000 1.00000
  Mn6 Mn 0.76662 0.00000 0.75000 1.00000
  Mn7 Mn 0.00000 0.23338 0.25000 1.00000
  Mn8 Mn 0.76662 0.76662 0.25000 1.00000
  Mn9 Mn 0.23338 0.23338 0.75000 1.00000
  Mn10 Mn 0.00000 0.76662 0.75000 1.00000
  Al1 Al 0.59868 0.00000 0.25000 1.00000
  Al2 Al 0.40132 0.00000 0.75000 1.00000
  Al3 Al 0.00000 0.59868 0.25000 1.00000
  Al4 Al 0.40132 0.40132 0.25000 1.00000
  Al5 Al 0.59868 0.59868 0.75000 1.00000
  Al6 Al 0.00000 0.40132 0.75000 1.00000
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