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SiMo2

Alexandria ALEX

Alex-ID: agm005448353 · Space group: C2/m (#12)

Basic Information

Formula
SiMo2
Alex-ID
agm005448353
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.88
ų
Cell a
5.4693
Å
Cell b
5.4693
Å
Cell c
5.5467
Å
α angle
75.88
°
β angle
75.88
°
γ angle
33.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiMo2
Si
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.1329
eV/atom
Corrected total energy
-54.9681
eV
Raw total energy
-54.9681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
2.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1951_spg12

Decomposition

Si3Mo5 SiMo3

Computed at

2023-03-21 23:08:05.470046

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: agm005448353).

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 agm005448353
data_agm005448353
_cell_length_a     5.46930
_cell_length_b     5.46930
_cell_length_c     5.54669
_cell_angle_alpha  75.87737
_cell_angle_beta   75.87737
_cell_angle_gamma  33.63983
_cell_volume       88.87822
_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 0.16858 0.16858 0.92649 1.00000
  Si2 Si 0.83142 0.83142 0.07351 1.00000
  Mo1 Mo 0.82706 0.82706 0.60572 1.00000
  Mo2 Mo 0.48676 0.48676 0.24241 1.00000
  Mo3 Mo 0.51324 0.51324 0.75759 1.00000
  Mo4 Mo 0.17294 0.17294 0.39428 1.00000
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