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Al6GaMo2

Alexandria ALEX

Alex-ID: agm005674989 · Space group: C2/m (#12)

Basic Information

Formula
Al6GaMo2
Alex-ID
agm005674989
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.64
ų
Cell a
3.6782
Å
Cell b
6.4959
Å
Cell c
6.5820
Å
α angle
111.43
°
β angle
106.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6GaMo2
Al
6.00 · 66.7%
Ga
1.00 · 11.1%
Mo
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-48.7640
eV
Raw total energy
-48.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Al3Mo Ga

Computed at

2023-07-06 10:24:14.084949

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: agm005674989).

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 agm005674989
data_agm005674989
_cell_length_a     3.67821
_cell_length_b     6.49593
_cell_length_c     6.58198
_cell_angle_alpha  111.43301
_cell_angle_beta   106.22534
_cell_angle_gamma  90.00001
_cell_volume       139.63957
_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 0.39745 0.84952 0.79490 1.00000
  Al2 Al 0.60255 0.15048 0.20510 1.00000
  Al3 Al 0.72599 0.84523 0.45199 1.00000
  Al4 Al 0.17243 0.50087 0.34486 1.00000
  Al5 Al 0.27401 0.15477 0.54801 1.00000
  Al6 Al 0.82757 0.49913 0.65514 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.94432 0.19661 0.88865 1.00000
  Mo2 Mo 0.05568 0.80339 0.11135 1.00000
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