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Cs2SbI5

Alexandria ALEX

Alex-ID: agm005882813 · Space group: P1 (#1)

Basic Information

Formula
Cs2SbI5
Alex-ID
agm005882813
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
535.41
ų
Cell a
7.3791
Å
Cell b
8.9889
Å
Cell c
10.0280
Å
α angle
95.98
°
β angle
111.69
°
γ angle
114.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbI5
Cs
2.00 · 25.0%
Sb
1.00 · 12.5%
I
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.9314
eV/atom
Corrected total energy
-21.0368
eV
Raw total energy
-21.0368
eV

Electronic Structure

Indirect band gap
1.7640
eV
Direct band gap
1.8291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_533_spg12

Decomposition

Cs3Sb2I9 CsI

Computed at

2023-09-04 03:32:00

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: agm005882813).

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 agm005882813
data_agm005882813
_cell_length_a     7.37913
_cell_length_b     8.98887
_cell_length_c     10.02796
_cell_angle_alpha  95.98336
_cell_angle_beta   111.68638
_cell_angle_gamma  114.55194
_cell_volume       535.40576
_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 0.55076 0.71258 0.28121 1.00000
  Cs2 Cs 0.61014 0.34178 0.77267 1.00000
  Sb1 Sb 0.10565 0.02746 0.02771 1.00000
  I1 I 0.99276 0.72342 0.15290 1.00000
  I2 I 0.31003 0.26591 0.34186 1.00000
  I3 I 0.76471 0.78780 0.71220 1.00000
  I4 I 0.17020 0.33098 0.90190 1.00000
  I5 I 0.49576 0.03306 0.03254 1.00000
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