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Si2Mo3

Alexandria ALEX

Alex-ID: agm005507960 · Space group: Fddd (#70)

Basic Information

Formula
Si2Mo3
Alex-ID
agm005507960
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
147.30
ų
Cell a
8.1593
Å
Cell b
7.2719
Å
Cell c
5.0480
Å
α angle
80.76
°
β angle
61.60
°
γ angle
37.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Mo3
Si
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
-0.1624
eV/atom
Corrected total energy
-88.3025
eV
Raw total energy
-88.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1168
eV
DOS at Fermi level
5.0071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Si3Mo5 Si2Mo

Computed at

2023-03-20 12:55:44.337714

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: agm005507960).

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 agm005507960
data_agm005507960
_cell_length_a     8.15933
_cell_length_b     7.27186
_cell_length_c     5.04801
_cell_angle_alpha  80.76065
_cell_angle_beta   61.60258
_cell_angle_gamma  37.63678
_cell_volume       147.30452
_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 0.55437 0.55437 0.94563 1.00000
  Si2 Si 0.94563 0.94563 0.55437 1.00000
  Si3 Si 0.69563 0.69563 0.30437 1.00000
  Si4 Si 0.30437 0.30437 0.69563 1.00000
  Mo1 Mo 0.11321 0.11321 0.88679 1.00000
  Mo2 Mo 0.88679 0.88679 0.11321 1.00000
  Mo3 Mo 0.13679 0.13679 0.36321 1.00000
  Mo4 Mo 0.36321 0.36321 0.13679 1.00000
  Mo5 Mo 0.50000 0.50000 0.50000 1.00000
  Mo6 Mo 0.75000 0.75000 0.75000 1.00000
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