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Si2Sb

Alexandria ALEX

Alex-ID: agm005459625 · Space group: C2/m (#12)

Basic Information

Formula
Si2Sb
Alex-ID
agm005459625
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.37
ų
Cell a
6.6320
Å
Cell b
6.6320
Å
Cell c
6.2899
Å
α angle
63.00
°
β angle
63.00
°
γ angle
32.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Sb
Si
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2691
eV/atom
Formation energy
0.2691
eV/atom
Corrected total energy
-28.3220
eV
Raw total energy
-28.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
1.8566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3126_spg71

Decomposition

Sb Si

Computed at

2023-03-21 22:27:03.533275

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: agm005459625).

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 agm005459625
data_agm005459625
_cell_length_a     6.63201
_cell_length_b     6.63201
_cell_length_c     6.28994
_cell_angle_alpha  63.00441
_cell_angle_beta   63.00441
_cell_angle_gamma  32.03975
_cell_volume       129.36885
_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 0.52658 0.52658 0.15816 1.00000
  Si2 Si 0.47342 0.47342 0.84184 1.00000
  Si3 Si 0.83119 0.83119 0.89631 1.00000
  Si4 Si 0.16881 0.16881 0.10369 1.00000
  Sb1 Sb 0.85597 0.85597 0.45315 1.00000
  Sb2 Sb 0.14403 0.14403 0.54685 1.00000
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