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Si5Mo

Alexandria ALEX

Alex-ID: agm005448869 · Space group: Cm (#8)

Basic Information

Formula
Si5Mo
Alex-ID
agm005448869
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.81
ų
Cell a
5.0192
Å
Cell b
5.0192
Å
Cell c
6.2394
Å
α angle
67.85
°
β angle
67.85
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Mo
Si
5.00 · 83.3%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4027
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-37.0434
eV
Raw total energy
-37.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1725
eV
DOS at Fermi level
1.7829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_545_spg8

Decomposition

Si2Mo Si

Computed at

2023-03-21 22:43:22.758431

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: agm005448869).

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 agm005448869
data_agm005448869
_cell_length_a     5.01918
_cell_length_b     5.01918
_cell_length_c     6.23941
_cell_angle_alpha  67.84882
_cell_angle_beta   67.84882
_cell_angle_gamma  37.00447
_cell_volume       86.80609
_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 0.68659 0.68659 0.67729 1.00000
  Si2 Si 0.31438 0.31438 0.32826 1.00000
  Si3 Si 0.41907 0.41907 0.71876 1.00000
  Si4 Si 0.04415 0.04415 0.37973 1.00000
  Si5 Si 0.71040 0.71040 0.05016 1.00000
  Mo1 Mo 0.99208 0.99208 0.01247 1.00000
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