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Si5Sb

Alexandria ALEX

Alex-ID: agm005459558 · Space group: Amm2 (#38)

Basic Information

Formula
Si5Sb
Alex-ID
agm005459558
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.65
ų
Cell a
7.3320
Å
Cell b
7.3320
Å
Cell c
4.1348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5Sb
Si
5.00 · 83.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4791
eV/atom
Formation energy
0.4791
eV/atom
Corrected total energy
-28.3629
eV
Raw total energy
-28.3629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_543_spg38

Decomposition

Sb Si

Computed at

2023-03-21 22:44:33.052430

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: agm005459558).

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 agm005459558
data_agm005459558
_cell_length_a     7.33202
_cell_length_b     7.33202
_cell_length_c     4.13476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.32725
_cell_volume       106.65063
_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 0.30124 0.69876 0.00000 1.00000
  Si2 Si 0.67794 0.32206 0.00000 1.00000
  Si3 Si 0.40914 0.59086 0.50000 1.00000
  Si4 Si 0.78492 0.21508 0.50000 1.00000
  Si5 Si 0.15083 0.84917 0.50000 1.00000
  Sb1 Sb 0.00926 0.99074 0.00000 1.00000
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