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Al3Mo

Alexandria ALEX

Alex-ID: agm005491866 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Al3Mo
Alex-ID
agm005491866
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
127.84
ų
Cell a
5.0376
Å
Cell b
5.0376
Å
Cell c
5.0376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Mo
Al
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2959
eV/atom
Formation energy
-0.0264
eV/atom
Corrected total energy
-44.3465
eV
Raw total energy
-44.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2217
Total magnetisation
2.6050
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

Al3Mo

Computed at

2023-03-18 07:50:47.338178

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: agm005491866).

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 agm005491866
data_agm005491866
_cell_length_a     5.03760
_cell_length_b     5.03760
_cell_length_c     5.03760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.84120
_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
  Al1 Al 0.75000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.75000 0.50000 1.00000
  Al4 Al 0.00000 0.25000 0.50000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.50000 0.00000 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
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