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MnAl5

Alexandria ALEX

Alex-ID: agm079129869 · Space group: C2/c (#15)

Basic Information

Formula
MnAl5
Alex-ID
agm079129869
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.94
ų
Cell a
4.9080
Å
Cell b
4.9080
Å
Cell c
8.5921
Å
α angle
72.86
°
β angle
107.14
°
γ angle
96.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl5
Mn
2.00 · 16.7%
Al
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.1328
eV/atom
Corrected total energy
-57.3885
eV
Raw total energy
-57.3885
eV

Electronic Structure

Indirect band gap
0.0784
eV
Direct band gap
0.2914
eV
DOS at Fermi level
3.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_93_spg1

Decomposition

MnAl6 Mn4Al11

Computed at

2025-01-08 23:05:36

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: agm079129869).

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 agm079129869
data_agm079129869
_cell_length_a     4.90799
_cell_length_b     4.90799
_cell_length_c     8.59207
_cell_angle_alpha  72.85850
_cell_angle_beta   107.14150
_cell_angle_gamma  96.19049
_cell_volume       188.93998
_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 0.86791 0.86791 0.25000 1.00000
  Mn2 Mn 0.13209 0.13209 0.75000 1.00000
  Al1 Al 0.23318 0.08173 0.45079 1.00000
  Al2 Al 0.76682 0.91827 0.54921 1.00000
  Al3 Al 0.08173 0.23318 0.04921 1.00000
  Al4 Al 0.91827 0.76682 0.95079 1.00000
  Al5 Al 0.37599 0.70740 0.29735 1.00000
  Al6 Al 0.62401 0.29260 0.70265 1.00000
  Al7 Al 0.70740 0.37599 0.20265 1.00000
  Al8 Al 0.29260 0.62401 0.79735 1.00000
  Al9 Al 0.50000 0.00000 0.00000 1.00000
  Al10 Al 0.00000 0.50000 0.50000 1.00000
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