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Al3SiMo12

Alexandria ALEX

Alex-ID: agm005286751 · Space group: Pmmm (#47)

Basic Information

Formula
Al3SiMo12
Alex-ID
agm005286751
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
243.99
ų
Cell a
4.9508
Å
Cell b
4.9514
Å
Cell c
9.9535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3SiMo12
Al
3.00 · 18.8%
Si
1.00 · 6.3%
Mo
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-150.8985
eV
Raw total energy
-150.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_4_spg47

Decomposition

AlSiMo6 AlMo3

Computed at

2024-02-19 10:39:52

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: agm005286751).

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 agm005286751
data_agm005286751
_cell_length_a     4.95076
_cell_length_b     4.95141
_cell_length_c     9.95353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.99321
_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 0.00000 0.50000 0.24999 1.00000
  Al2 Al 0.00000 0.50000 0.75001 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.37595 1.00000
  Mo2 Mo 0.50000 0.50000 0.87489 1.00000
  Mo3 Mo 0.00000 0.24943 0.00000 1.00000
  Mo4 Mo 0.00000 0.24863 0.50000 1.00000
  Mo5 Mo 0.25066 0.00000 0.25211 1.00000
  Mo6 Mo 0.25066 0.00000 0.74789 1.00000
  Mo7 Mo 0.50000 0.50000 0.12511 1.00000
  Mo8 Mo 0.50000 0.50000 0.62405 1.00000
  Mo9 Mo 0.00000 0.75057 0.00000 1.00000
  Mo10 Mo 0.00000 0.75137 0.50000 1.00000
  Mo11 Mo 0.74934 0.00000 0.25211 1.00000
  Mo12 Mo 0.74934 0.00000 0.74789 1.00000
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