Navigation

HEAS Data Platform · Materials Science Database

CaSn2Te3

Alexandria ALEX

Alex-ID: agm005644698 · Space group: Immm (#71)

Basic Information

Formula
CaSn2Te3
Alex-ID
agm005644698
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.31
ų
Cell a
4.5422
Å
Cell b
6.3892
Å
Cell c
7.8778
Å
α angle
113.92
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn2Te3
Ca
1.00 · 16.7%
Sn
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.7215
eV/atom
Corrected total energy
-23.7619
eV
Raw total energy
-23.7619
eV

Electronic Structure

Indirect band gap
0.8195
eV
Direct band gap
0.8437
eV
DOS at Fermi level
-0.0096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ca3SnTe4 SnTe

Computed at

2023-08-07 07:55:08.459602

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: agm005644698).

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 agm005644698
data_agm005644698
_cell_length_a     4.54223
_cell_length_b     6.38915
_cell_length_c     7.87780
_cell_angle_alpha  113.92349
_cell_angle_beta   106.75579
_cell_angle_gamma  90.00000
_cell_volume       198.31420
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.83442 0.83442 0.16884 1.00000
  Sn2 Sn 0.16558 0.16558 0.83116 1.00000
  Te1 Te 0.83404 0.33404 0.16807 1.00000
  Te2 Te 0.16596 0.66596 0.83193 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
Get direct link