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Cs2GaSb

Alexandria ALEX

Alex-ID: agm005805532 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cs2GaSb
Alex-ID
agm005805532
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
352.13
ų
Cell a
6.3830
Å
Cell b
7.5588
Å
Cell c
7.5588
Å
α angle
105.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GaSb
Cs
4.00 · 50.0%
Ga
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.1489
eV/atom
Corrected total energy
-18.9203
eV
Raw total energy
-18.9203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
7.1492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

Cs6GaSb3 Cs2GaSb2 CsGa3

Computed at

2023-07-12 02:12:02.300921

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: agm005805532).

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 agm005805532
data_agm005805532
_cell_length_a     6.38305
_cell_length_b     7.55878
_cell_length_c     7.55878
_cell_angle_alpha  105.08421
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.13090
_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 0.75000 0.01625 0.67930 1.00000
  Cs2 Cs 0.25000 0.98375 0.32070 1.00000
  Cs3 Cs 0.25000 0.32070 0.98375 1.00000
  Cs4 Cs 0.75000 0.67930 0.01625 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75000 0.22706 0.22706 1.00000
  Sb2 Sb 0.25000 0.77294 0.77294 1.00000
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