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CsSbI3

Alexandria ALEX

Alex-ID: agm005751552 · Space group: P2_1/c (#14)

Basic Information

Formula
CsSbI3
Alex-ID
agm005751552
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,098.12
ų
Cell a
6.7336
Å
Cell b
10.6655
Å
Cell c
15.3362
Å
α angle
90.00
°
β angle
94.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbI3
Cs
4.00 · 20.0%
Sb
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.7636
eV/atom
Corrected total energy
-53.7887
eV
Raw total energy
-53.7887
eV

Electronic Structure

Indirect band gap
1.6253
eV
Direct band gap
1.6253
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8882_spg14

Decomposition

Cs3Sb2I9 Sb

Computed at

2023-07-05 23:43:13.111352

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: agm005751552).

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 agm005751552
data_agm005751552
_cell_length_a     6.73363
_cell_length_b     10.66548
_cell_length_c     15.33618
_cell_angle_alpha  89.99998
_cell_angle_beta   94.42749
_cell_angle_gamma  90.00000
_cell_volume       1098.11671
_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 0.97543 0.62576 0.30381 1.00000
  Cs2 Cs 0.52457 0.12576 0.19619 1.00000
  Cs3 Cs 0.02457 0.37424 0.69619 1.00000
  Cs4 Cs 0.47543 0.87424 0.80381 1.00000
  Sb1 Sb 0.33849 0.56175 0.05231 1.00000
  Sb2 Sb 0.16151 0.06175 0.44769 1.00000
  Sb3 Sb 0.66151 0.43825 0.94769 1.00000
  Sb4 Sb 0.83849 0.93825 0.55231 1.00000
  I1 I 0.07689 0.71505 0.56039 1.00000
  I2 I 0.42311 0.21505 0.93961 1.00000
  I3 I 0.92311 0.28495 0.43961 1.00000
  I4 I 0.57689 0.78495 0.06039 1.00000
  I5 I 0.96980 0.02095 0.74134 1.00000
  I6 I 0.53020 0.52095 0.75866 1.00000
  I7 I 0.03020 0.97905 0.25866 1.00000
  I8 I 0.46980 0.47905 0.24134 1.00000
  I9 I 0.55921 0.86207 0.39880 1.00000
  I10 I 0.94079 0.36207 0.10120 1.00000
  I11 I 0.44079 0.13793 0.60120 1.00000
  I12 I 0.05921 0.63793 0.89880 1.00000
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