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Al4GaMo

Alexandria ALEX

Alex-ID: agm005752798 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al4GaMo
Alex-ID
agm005752798
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
188.62
ų
Cell a
3.6349
Å
Cell b
6.6135
Å
Cell c
8.1602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4GaMo
Al
8.00 · 66.7%
Ga
2.00 · 16.7%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-59.3634
eV
Raw total energy
-59.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
5.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1415_spg36

Decomposition

Al3Mo Al5Mo Ga

Computed at

2023-07-26 21:57:48.175561

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: agm005752798).

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 agm005752798
data_agm005752798
_cell_length_a     3.63491
_cell_length_b     6.61352
_cell_length_c     8.16021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95068
_cell_volume       188.61526
_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 0.99389 0.98778 0.81025 1.00000
  Al2 Al 0.00611 0.01222 0.31025 1.00000
  Al3 Al 0.49394 0.98788 0.05646 1.00000
  Al4 Al 0.50606 0.01212 0.55646 1.00000
  Al5 Al 0.18746 0.37492 0.55026 1.00000
  Al6 Al 0.81254 0.62508 0.05026 1.00000
  Al7 Al 0.33036 0.66073 0.80403 1.00000
  Al8 Al 0.66964 0.33927 0.30403 1.00000
  Ga1 Ga 0.33604 0.67208 0.29619 1.00000
  Ga2 Ga 0.66396 0.32792 0.79619 1.00000
  Mo1 Mo 0.15266 0.30531 0.04942 1.00000
  Mo2 Mo 0.84734 0.69469 0.54942 1.00000
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