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Si3Mo5

Alexandria ALEX

Alex-ID: agm005498210 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Si3Mo5
Alex-ID
agm005498210
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.82
ų
Cell a
5.3077
Å
Cell b
5.3077
Å
Cell c
4.3320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Mo5
Si
3.00 · 37.5%
Mo
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-71.4580
eV
Raw total energy
-71.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.6684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Si3Mo5

Computed at

2023-03-19 04:11:53.278849

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: agm005498210).

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 agm005498210
data_agm005498210
_cell_length_a     5.30773
_cell_length_b     5.30773
_cell_length_c     4.33198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82218
_cell_volume       116.81801
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.77657 0.22343 0.50000 1.00000
  Si3 Si 0.22343 0.77657 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Mo4 Mo 0.28947 0.28947 0.50000 1.00000
  Mo5 Mo 0.71053 0.71053 0.50000 1.00000
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