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Cs3Ga3Sn2

Alexandria ALEX

Alex-ID: agm009969320 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3Ga3Sn2
Alex-ID
agm009969320
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
620.23
ų
Cell a
7.8883
Å
Cell b
7.8883
Å
Cell c
17.0070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ga3Sn2
Cs
6.00 · 37.5%
Ga
6.00 · 37.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.1224
eV/atom
Corrected total energy
-41.2842
eV
Raw total energy
-41.2842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_181_spg63

Decomposition

CsGa3 CsSn

Computed at

2024-03-25 19:56:56.875783

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: agm009969320).

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 agm009969320
data_agm009969320
_cell_length_a     7.88828
_cell_length_b     7.88828
_cell_length_c     17.00696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.12016
_cell_volume       620.23174
_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 0.06242 0.93758 0.39739 1.00000
  Cs2 Cs 0.93758 0.06242 0.89739 1.00000
  Cs3 Cs 0.06242 0.93758 0.10261 1.00000
  Cs4 Cs 0.93758 0.06242 0.60261 1.00000
  Cs5 Cs 0.38829 0.61171 0.25000 1.00000
  Cs6 Cs 0.61171 0.38829 0.75000 1.00000
  Ga1 Ga 0.32986 0.67014 0.46451 1.00000
  Ga2 Ga 0.67014 0.32986 0.96451 1.00000
  Ga3 Ga 0.32986 0.67014 0.03549 1.00000
  Ga4 Ga 0.67014 0.32986 0.53549 1.00000
  Ga5 Ga 0.68171 0.31829 0.25000 1.00000
  Ga6 Ga 0.31829 0.68171 0.75000 1.00000
  Sn1 Sn 0.22927 0.77073 0.89390 1.00000
  Sn2 Sn 0.77073 0.22927 0.39390 1.00000
  Sn3 Sn 0.22927 0.77073 0.60610 1.00000
  Sn4 Sn 0.77073 0.22927 0.10610 1.00000
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