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SiSb2

Alexandria ALEX

Alex-ID: agm005459604 · Space group: I4/mcm (#140)

Basic Information

Formula
SiSb2
Alex-ID
agm005459604
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
141.88
ų
Cell a
5.8585
Å
Cell b
5.8585
Å
Cell c
5.8585
Å
α angle
100.92
°
β angle
100.92
°
γ angle
128.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSb2
Si
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4088
eV/atom
Formation energy
0.4088
eV/atom
Corrected total energy
-24.8829
eV
Raw total energy
-24.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
3.3563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Sb Si

Computed at

2023-03-21 23:22:48.068733

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: agm005459604).

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 agm005459604
data_agm005459604
_cell_length_a     5.85855
_cell_length_b     5.85855
_cell_length_c     5.85855
_cell_angle_alpha  100.92144
_cell_angle_beta   100.92144
_cell_angle_gamma  128.39463
_cell_volume       141.88442
_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 0.25000 0.25000 0.00000 1.00000
  Si2 Si 0.75000 0.75000 0.00000 1.00000
  Sb1 Sb 0.65277 0.84723 0.50000 1.00000
  Sb2 Sb 0.34723 0.15277 0.50000 1.00000
  Sb3 Sb 0.84723 0.34723 0.19447 1.00000
  Sb4 Sb 0.15277 0.65277 0.80553 1.00000
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