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Cs3(GaSb2)2

Alexandria ALEX

Alex-ID: agm005687540 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(GaSb2)2
Alex-ID
agm005687540
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.68
ų
Cell a
4.5375
Å
Cell b
8.9496
Å
Cell c
10.5655
Å
α angle
118.20
°
β angle
102.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(GaSb2)2
Cs
3.00 · 33.3%
Ga
2.00 · 22.2%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-28.1248
eV
Raw total energy
-28.1248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_235_spg12

Decomposition

Cs2GaSb2 CsSb2 GaSb

Computed at

2023-06-30 19:55:37.544053

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: agm005687540).

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 agm005687540
data_agm005687540
_cell_length_a     4.53753
_cell_length_b     8.94955
_cell_length_c     10.56546
_cell_angle_alpha  118.20419
_cell_angle_beta   102.41944
_cell_angle_gamma  89.99594
_cell_volume       366.68077
_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
  Cs1 Cs 0.14940 0.54755 0.29877 1.00000
  Cs2 Cs 0.85060 0.45245 0.70123 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.67146 0.91661 0.34370 1.00000
  Ga2 Ga 0.32854 0.08339 0.65630 1.00000
  Sb1 Sb 0.52222 0.67366 0.04441 1.00000
  Sb2 Sb 0.20133 0.11994 0.40323 1.00000
  Sb3 Sb 0.47778 0.32634 0.95559 1.00000
  Sb4 Sb 0.79867 0.88006 0.59677 1.00000
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