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Cs2SnAsSe4

Alexandria ALEX

Alex-ID: agm004765632 · Space group: Fddd (#70)

Basic Information

Formula
Cs2SnAsSe4
Alex-ID
agm004765632
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
640.56
ų
Cell a
6.7013
Å
Cell b
8.3411
Å
Cell c
12.9547
Å
α angle
84.04
°
β angle
75.01
°
γ angle
66.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnAsSe4
Cs
4.00 · 25.0%
Sn
2.00 · 12.5%
As
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-58.2797
eV
Raw total energy
-58.2797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

CsSnSe2 Cs2SnSe3 CsAs2Se3

Computed at

2022-07-13 09:04:43.439803

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: agm004765632).

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 agm004765632
data_agm004765632
_cell_length_a     6.70127
_cell_length_b     8.34112
_cell_length_c     12.95470
_cell_angle_alpha  84.03638
_cell_angle_beta   75.01047
_cell_angle_gamma  66.31544
_cell_volume       640.56195
_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 0.18110 0.00000 0.63781 1.00000
  Cs2 Cs 0.81890 0.00000 0.36219 1.00000
  Cs3 Cs 0.56890 0.50000 0.86219 1.00000
  Cs4 Cs 0.93110 0.50000 0.13781 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  As1 As 0.75000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.27582 0.80056 0.11421 1.00000
  Se2 Se 0.19060 0.19944 0.88579 1.00000
  Se3 Se 0.92362 0.80056 0.88579 1.00000
  Se4 Se 0.60997 0.19944 0.11421 1.00000
  Se5 Se 0.47418 0.69944 0.38579 1.00000
  Se6 Se 0.55940 0.30056 0.61421 1.00000
  Se7 Se 0.82638 0.69944 0.61421 1.00000
  Se8 Se 0.14003 0.30056 0.38579 1.00000
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