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Al2Si4Mo3

Alexandria ALEX

Alex-ID: agm005226145 · Space group: C2 (#5)

Basic Information

Formula
Al2Si4Mo3
Alex-ID
agm005226145
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
126.81
ų
Cell a
4.7210
Å
Cell b
4.7210
Å
Cell c
6.5864
Å
α angle
89.93
°
β angle
89.93
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Si4Mo3
Al
2.00 · 22.2%
Si
4.00 · 44.4%
Mo
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-65.8105
eV
Raw total energy
-65.8105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
5.9026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_123_spg5

Decomposition

Al2Si4Mo3

Computed at

2023-04-21 02:39:12.710925

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: agm005226145).

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 agm005226145
data_agm005226145
_cell_length_a     4.72095
_cell_length_b     4.72095
_cell_length_c     6.58644
_cell_angle_alpha  89.93163
_cell_angle_beta   89.93163
_cell_angle_gamma  120.24387
_cell_volume       126.81408
_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 0.83941 0.67317 0.83869 1.00000
  Al2 Al 0.32683 0.16059 0.16131 1.00000
  Si1 Si 0.83995 0.16005 0.50000 1.00000
  Si2 Si 0.16326 0.33153 0.83228 1.00000
  Si3 Si 0.66847 0.83674 0.16772 1.00000
  Si4 Si 0.15834 0.84166 0.50000 1.00000
  Mo1 Mo 0.50360 0.99800 0.82414 1.00000
  Mo2 Mo 0.00200 0.49640 0.17586 1.00000
  Mo3 Mo 0.49813 0.50187 0.50000 1.00000
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