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CaSn3I8

Alexandria ALEX

Alex-ID: agm005996771 · Space group: R-3m (#166)

Basic Information

Formula
CaSn3I8
Alex-ID
agm005996771
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
551.59
ų
Cell a
9.1539
Å
Cell b
9.1522
Å
Cell c
9.3026
Å
α angle
119.93
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSn3I8
Ca
1.00 · 8.3%
Sn
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7900
eV/atom
Corrected total energy
-35.8915
eV
Raw total energy
-35.8915
eV

Electronic Structure

Indirect band gap
2.1527
eV
Direct band gap
2.3664
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

CaSnI4 SnI2

Computed at

2023-09-07 20:08:24.680795

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: agm005996771).

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 agm005996771
data_agm005996771
_cell_length_a     9.15392
_cell_length_b     9.15216
_cell_length_c     9.30260
_cell_angle_alpha  119.93273
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00635
_cell_volume       551.59340
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  I1 I 0.25112 0.50224 0.75715 1.00000
  I2 I 0.74888 0.49776 0.24285 1.00000
  I3 I 0.24744 0.00340 0.76291 1.00000
  I4 I 0.75596 0.00340 0.76291 1.00000
  I5 I 0.75616 0.51233 0.76297 1.00000
  I6 I 0.24384 0.48767 0.23703 1.00000
  I7 I 0.24404 0.99660 0.23709 1.00000
  I8 I 0.75256 0.99660 0.23709 1.00000
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