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CsCaSbI6

Alexandria ALEX

Alex-ID: agm005100121 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsCaSbI6
Alex-ID
agm005100121
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
483.83
ų
Cell a
8.0416
Å
Cell b
8.0416
Å
Cell c
8.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaSbI6
Cs
1.00 · 11.1%
Ca
1.00 · 11.1%
Sb
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.0395
eV/atom
Corrected total energy
-25.6375
eV
Raw total energy
-25.6375
eV

Electronic Structure

Indirect band gap
2.6258
eV
Direct band gap
2.6364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Sb2I9 CaI2 SbI3

Computed at

2022-08-12 06:40:03.913183

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: agm005100121).

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 agm005100121
data_agm005100121
_cell_length_a     8.04162
_cell_length_b     8.04164
_cell_length_c     8.63931
_cell_angle_alpha  89.99987
_cell_angle_beta   89.99947
_cell_angle_gamma  59.99906
_cell_volume       483.83085
_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 0.99998 0.00001 0.99999 1.00000
  Ca1 Ca 0.66667 0.66666 0.50000 1.00000
  Sb1 Sb 0.33328 0.33335 0.49999 1.00000
  I1 I 0.00861 0.36910 0.29227 1.00000
  I2 I 0.36905 0.00865 0.70771 1.00000
  I3 I 0.62225 0.36910 0.70772 1.00000
  I4 I 0.00859 0.62230 0.70771 1.00000
  I5 I 0.36907 0.62228 0.29227 1.00000
  I6 I 0.62226 0.00862 0.29226 1.00000
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