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Cs4SnSe4

Alexandria ALEX

Alex-ID: agm015200260 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
Cs4SnSe4
Alex-ID
agm015200260
Elements
3
Sites
72
Space group
P-43n (#218)
Crystal system
cubic
Volume
3,214.13
ų
Cell a
14.7578
Å
Cell b
14.7578
Å
Cell c
14.7578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SnSe4
Cs
32.00 · 44.4%
Sn
8.00 · 11.1%
Se
32.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0628
eV/atom
Corrected total energy
-247.6502
eV
Raw total energy
-247.6502
eV

Electronic Structure

Indirect band gap
1.8954
eV
Direct band gap
1.8954
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_5_spg218

Decomposition

Cs4SnSe4

Computed at

2024-10-02 06:23:35.131035

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: agm015200260).

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 agm015200260
data_agm015200260
_cell_length_a     14.75778
_cell_length_b     14.75778
_cell_length_c     14.75778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3214.12744
_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 0.86517 0.65069 0.91385 1.00000
  Cs2 Cs 0.65069 0.08615 0.13483 1.00000
  Cs3 Cs 0.41385 0.84931 0.63483 1.00000
  Cs4 Cs 0.15148 0.15148 0.15148 1.00000
  Cs5 Cs 0.65148 0.34852 0.34852 1.00000
  Cs6 Cs 0.13483 0.34931 0.91385 1.00000
  Cs7 Cs 0.36517 0.58615 0.84931 1.00000
  Cs8 Cs 0.91385 0.86517 0.65069 1.00000
  Cs9 Cs 0.34931 0.08615 0.86517 1.00000
  Cs10 Cs 0.15069 0.63483 0.58615 1.00000
  Cs11 Cs 0.34852 0.65148 0.34852 1.00000
  Cs12 Cs 0.34931 0.91385 0.13483 1.00000
  Cs13 Cs 0.15148 0.84852 0.84852 1.00000
  Cs14 Cs 0.15069 0.36517 0.41385 1.00000
  Cs15 Cs 0.63483 0.58615 0.15069 1.00000
  Cs16 Cs 0.65069 0.91385 0.86517 1.00000
  Cs17 Cs 0.65148 0.65148 0.65148 1.00000
  Cs18 Cs 0.84852 0.84852 0.15148 1.00000
  Cs19 Cs 0.13483 0.65069 0.08615 1.00000
  Cs20 Cs 0.84931 0.36517 0.58615 1.00000
  Cs21 Cs 0.84931 0.63483 0.41385 1.00000
  Cs22 Cs 0.58615 0.84931 0.36517 1.00000
  Cs23 Cs 0.91385 0.13483 0.34931 1.00000
  Cs24 Cs 0.86517 0.34931 0.08615 1.00000
  Cs25 Cs 0.63483 0.41385 0.84931 1.00000
  Cs26 Cs 0.36517 0.41385 0.15069 1.00000
  Cs27 Cs 0.84852 0.15148 0.84852 1.00000
  Cs28 Cs 0.41385 0.15069 0.36517 1.00000
  Cs29 Cs 0.08615 0.86517 0.34931 1.00000
  Cs30 Cs 0.58615 0.15069 0.63483 1.00000
  Cs31 Cs 0.08615 0.13483 0.65069 1.00000
  Cs32 Cs 0.34852 0.34852 0.65148 1.00000
  Sn1 Sn 0.50000 0.25000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.75000 1.00000
  Sn3 Sn 0.00000 0.50000 0.25000 1.00000
  Sn4 Sn 0.75000 0.00000 0.50000 1.00000
  Sn5 Sn 0.50000 0.75000 0.00000 1.00000
  Sn6 Sn 0.25000 0.00000 0.50000 1.00000
  Sn7 Sn 0.50000 0.50000 0.50000 1.00000
  Sn8 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.34484 0.09671 0.60942 1.00000
  Se2 Se 0.39972 0.60028 0.60028 1.00000
  Se3 Se 0.89058 0.59671 0.15516 1.00000
  Se4 Se 0.15516 0.89058 0.59671 1.00000
  Se5 Se 0.39972 0.39972 0.39972 1.00000
  Se6 Se 0.10028 0.89972 0.10028 1.00000
  Se7 Se 0.84484 0.10942 0.59671 1.00000
  Se8 Se 0.60942 0.65516 0.90329 1.00000
  Se9 Se 0.59671 0.15516 0.89058 1.00000
  Se10 Se 0.84484 0.89058 0.40329 1.00000
  Se11 Se 0.39058 0.34484 0.90329 1.00000
  Se12 Se 0.60942 0.34484 0.09671 1.00000
  Se13 Se 0.09671 0.39058 0.65516 1.00000
  Se14 Se 0.10942 0.40329 0.15516 1.00000
  Se15 Se 0.65516 0.90329 0.60942 1.00000
  Se16 Se 0.40329 0.84484 0.89058 1.00000
  Se17 Se 0.10942 0.59671 0.84484 1.00000
  Se18 Se 0.90329 0.60942 0.65516 1.00000
  Se19 Se 0.89972 0.89972 0.89972 1.00000
  Se20 Se 0.09671 0.60942 0.34484 1.00000
  Se21 Se 0.39058 0.65516 0.09671 1.00000
  Se22 Se 0.89972 0.10028 0.10028 1.00000
  Se23 Se 0.15516 0.10942 0.40329 1.00000
  Se24 Se 0.60028 0.39972 0.60028 1.00000
  Se25 Se 0.40329 0.15516 0.10942 1.00000
  Se26 Se 0.60028 0.60028 0.39972 1.00000
  Se27 Se 0.34484 0.90329 0.39058 1.00000
  Se28 Se 0.89058 0.40329 0.84484 1.00000
  Se29 Se 0.59671 0.84484 0.10942 1.00000
  Se30 Se 0.90329 0.39058 0.34484 1.00000
  Se31 Se 0.65516 0.09671 0.39058 1.00000
  Se32 Se 0.10028 0.10028 0.89972 1.00000
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