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Si2Mo

Alexandria ALEX

Alex-ID: agm005448348 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Si2Mo
Alex-ID
agm005448348
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
92.66
ų
Cell a
4.9612
Å
Cell b
4.9612
Å
Cell c
4.9612
Å
α angle
105.69
°
β angle
105.69
°
γ angle
117.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Mo
Si
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3863
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-44.0634
eV
Raw total energy
-44.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1831
eV
DOS at Fermi level
0.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Si2Mo

Computed at

2023-03-21 22:24:05.103343

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: agm005448348).

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 agm005448348
data_agm005448348
_cell_length_a     4.96116
_cell_length_b     4.96116
_cell_length_c     4.96116
_cell_angle_alpha  105.69283
_cell_angle_beta   105.69283
_cell_angle_gamma  117.32519
_cell_volume       92.65845
_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 0.85862 0.35862 0.21725 1.00000
  Si2 Si 0.14138 0.64138 0.78275 1.00000
  Si3 Si 0.35862 0.14138 0.50000 1.00000
  Si4 Si 0.64138 0.85862 0.50000 1.00000
  Mo1 Mo 0.25000 0.25000 0.00000 1.00000
  Mo2 Mo 0.75000 0.75000 0.00000 1.00000
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