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MnAl5

Alexandria ALEX

Alex-ID: agm005484404 · Space group: Cm (#8)

Basic Information

Formula
MnAl5
Alex-ID
agm005484404
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.21
ų
Cell a
5.2402
Å
Cell b
5.2402
Å
Cell c
6.5941
Å
α angle
73.08
°
β angle
73.08
°
γ angle
31.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl5
Mn
1.00 · 16.7%
Al
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-0.0672
eV/atom
Corrected total energy
-28.3007
eV
Raw total energy
-28.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.5187
Total magnetisation
1.7332
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

MnAl6 Mn4Al11

Computed at

2023-03-18 04:26:20.657533

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: agm005484404).

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 agm005484404
data_agm005484404
_cell_length_a     5.24021
_cell_length_b     5.24021
_cell_length_c     6.59413
_cell_angle_alpha  73.07571
_cell_angle_beta   73.07571
_cell_angle_gamma  31.51227
_cell_volume       90.21044
_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 0.72385 0.72385 0.05316 1.00000
  Al1 Al 0.01224 0.01224 0.00283 1.00000
  Al2 Al 0.67016 0.67016 0.66571 1.00000
  Al3 Al 0.32453 0.32453 0.31522 1.00000
  Al4 Al 0.38373 0.38373 0.74574 1.00000
  Al5 Al 0.05215 0.05215 0.38401 1.00000
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