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Si2Mo

Alexandria ALEX

Alex-ID: agm005514280 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Si2Mo
Alex-ID
agm005514280
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.67
ų
Cell a
4.9524
Å
Cell b
4.9524
Å
Cell c
7.6111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Mo
Mo
4.00 · 33.3%
Si
8.00 · 66.7%

Energy & Stability

Energy above hull
0.8076
eV/atom
Formation energy
0.3031
eV/atom
Corrected total energy
-83.0708
eV
Raw total energy
-83.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1945_spg194

Decomposition

Si2Mo

Computed at

2023-05-01 09:38:43

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: agm005514280).

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 agm005514280
data_agm005514280
_cell_length_a     4.95244
_cell_length_b     4.95244
_cell_length_c     7.61114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.66589
_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
  Mo1 Mo 0.33333 0.66667 0.05956 1.00000
  Mo2 Mo 0.66667 0.33333 0.55956 1.00000
  Mo3 Mo 0.66667 0.33333 0.94044 1.00000
  Mo4 Mo 0.33333 0.66667 0.44044 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.82681 0.65362 0.25000 1.00000
  Si4 Si 0.17319 0.34638 0.75000 1.00000
  Si5 Si 0.34638 0.17319 0.25000 1.00000
  Si6 Si 0.82681 0.17319 0.25000 1.00000
  Si7 Si 0.17319 0.82681 0.75000 1.00000
  Si8 Si 0.65362 0.82681 0.75000 1.00000
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