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Cs2Ca(SnTe2)2

Alexandria ALEX

Alex-ID: agm004559166 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ca(SnTe2)2
Alex-ID
agm004559166
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.55
ų
Cell a
4.5053
Å
Cell b
9.7839
Å
Cell c
9.6686
Å
α angle
116.22
°
β angle
90.00
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ca(SnTe2)2
Cs
2.00 · 22.2%
Ca
1.00 · 11.1%
Sn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.8864
eV/atom
Corrected total energy
-32.2647
eV
Raw total energy
-32.2647
eV

Electronic Structure

Indirect band gap
0.7178
eV
Direct band gap
0.7178
eV
DOS at Fermi level
-0.0640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Ca3SnTe4 Cs3SnTe3 Sn SnTe

Computed at

2022-06-19 10:46:49.778465

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: agm004559166).

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 agm004559166
data_agm004559166
_cell_length_a     4.50533
_cell_length_b     9.78394
_cell_length_c     9.66856
_cell_angle_alpha  116.21502
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31125
_cell_volume       369.54643
_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 0.88008 0.76016 0.44454 1.00000
  Cs2 Cs 0.11992 0.23984 0.55546 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.30477 0.60954 0.95867 1.00000
  Sn2 Sn 0.69523 0.39046 0.04133 1.00000
  Te1 Te 0.81549 0.63099 0.76210 1.00000
  Te2 Te 0.18451 0.36901 0.23790 1.00000
  Te3 Te 0.46414 0.92828 0.20193 1.00000
  Te4 Te 0.53586 0.07172 0.79807 1.00000
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