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Mn2Al

Alexandria ALEX

Alex-ID: agm005484540 · Space group: Imma (#74)

Basic Information

Formula
Mn2Al
Alex-ID
agm005484540
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
77.17
ų
Cell a
7.5171
Å
Cell b
7.5171
Å
Cell c
7.5171
Å
α angle
159.43
°
β angle
148.83
°
γ angle
37.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al
Mn
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4169
eV/atom
Formation energy
0.1730
eV/atom
Corrected total energy
-43.1315
eV
Raw total energy
-43.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6480
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

Mn2Al

Computed at

2023-03-18 05:01:19.940942

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: agm005484540).

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 agm005484540
data_agm005484540
_cell_length_a     7.51715
_cell_length_b     7.51715
_cell_length_c     7.51715
_cell_angle_alpha  159.42556
_cell_angle_beta   148.82610
_cell_angle_gamma  37.64441
_cell_volume       77.17189
_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 0.71401 0.96401 0.75000 1.00000
  Mn2 Mn 0.28599 0.03599 0.25000 1.00000
  Mn3 Mn 0.56195 0.81195 0.75000 1.00000
  Mn4 Mn 0.43805 0.18805 0.25000 1.00000
  Al1 Al 0.11579 0.36579 0.75000 1.00000
  Al2 Al 0.88421 0.63421 0.25000 1.00000
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