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Al4Ga3Mo2

Alexandria ALEX

Alex-ID: agm005654723 · Space group: C2/m (#12)

Basic Information

Formula
Al4Ga3Mo2
Alex-ID
agm005654723
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.77
ų
Cell a
3.6541
Å
Cell b
4.9870
Å
Cell c
8.5099
Å
α angle
76.28
°
β angle
77.60
°
γ angle
68.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Ga3Mo2
Al
4.00 · 44.4%
Ga
3.00 · 33.3%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-47.4424
eV
Raw total energy
-47.4424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Al3Mo Ga4Mo Ga

Computed at

2023-06-26 17:13:44.764847

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: agm005654723).

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 agm005654723
data_agm005654723
_cell_length_a     3.65407
_cell_length_b     4.98704
_cell_length_c     8.50985
_cell_angle_alpha  76.27959
_cell_angle_beta   77.60229
_cell_angle_gamma  68.50891
_cell_volume       138.76772
_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 0.67263 0.54359 0.11115 1.00000
  Al2 Al 0.98599 0.35490 0.67312 1.00000
  Al3 Al 0.01401 0.64510 0.32688 1.00000
  Al4 Al 0.32737 0.45641 0.88885 1.00000
  Ga1 Ga 0.32912 0.79395 0.54780 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.67088 0.20605 0.45220 1.00000
  Mo1 Mo 0.34693 0.09660 0.20954 1.00000
  Mo2 Mo 0.65307 0.90340 0.79046 1.00000
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