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CsGaSn

Alexandria ALEX

Alex-ID: agm005649725 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CsGaSn
Alex-ID
agm005649725
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
441.13
ų
Cell a
4.9852
Å
Cell b
4.9854
Å
Cell c
17.7494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaSn
Cs
4.00 · 33.3%
Ga
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.2031
eV/atom
Corrected total energy
-33.9920
eV
Raw total energy
-33.9920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_491_spg129

Decomposition

CsGa7 Cs4Sn23 CsSn

Computed at

2023-06-20 14:39:38.969811

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: agm005649725).

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 agm005649725
data_agm005649725
_cell_length_a     4.98519
_cell_length_b     4.98541
_cell_length_c     17.74938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.12977
_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 0.25000 0.74459 0.58518 1.00000
  Cs2 Cs 0.75000 0.25541 0.41482 1.00000
  Cs3 Cs 0.75000 0.24459 0.91482 1.00000
  Cs4 Cs 0.25000 0.75541 0.08518 1.00000
  Ga1 Ga 0.25000 0.24344 0.75002 1.00000
  Ga2 Ga 0.75000 0.75656 0.24998 1.00000
  Ga3 Ga 0.75000 0.74344 0.74998 1.00000
  Ga4 Ga 0.25000 0.25656 0.25002 1.00000
  Sn1 Sn 0.75000 0.25615 0.16783 1.00000
  Sn2 Sn 0.25000 0.74385 0.83217 1.00000
  Sn3 Sn 0.25000 0.75615 0.33217 1.00000
  Sn4 Sn 0.75000 0.24385 0.66783 1.00000
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