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MnAl4Mo

Alexandria ALEX

Alex-ID: agm005472205 · Space group: F-43m (#216)

Basic Information

Formula
MnAl4Mo
Alex-ID
agm005472205
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
92.24
ų
Cell a
5.0716
Å
Cell b
5.0716
Å
Cell c
5.0716
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl4Mo
Mn
1.00 · 16.7%
Al
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3613
eV/atom
Formation energy
0.0508
eV/atom
Corrected total energy
-34.6779
eV
Raw total energy
-34.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4122
Total magnetisation
4.6399
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

MnAl Mn4Al11 Al8Mo3

Computed at

2023-03-18 04:18:02.933241

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: agm005472205).

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 agm005472205
data_agm005472205
_cell_length_a     5.07160
_cell_length_b     5.07160
_cell_length_c     5.07160
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       92.24005
_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 0.25000 0.25000 0.25000 1.00000
  Al1 Al 0.62478 0.62478 0.12566 1.00000
  Al2 Al 0.62478 0.12566 0.62478 1.00000
  Al3 Al 0.62478 0.62478 0.62478 1.00000
  Al4 Al 0.12566 0.62478 0.62478 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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