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CsI3

Alexandria ALEX

Alex-ID: agm002374479 · Space group: P-1 (#2)

Basic Information

Formula
CsI3
Alex-ID
agm002374479
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
501.83
ų
Cell a
7.8928
Å
Cell b
9.5543
Å
Cell c
14.4757
Å
α angle
56.87
°
β angle
68.64
°
γ angle
115.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsI3
Cs
2.00 · 25.0%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.8099
eV/atom
Corrected total energy
-17.4931
eV
Raw total energy
-17.4931
eV

Electronic Structure

Indirect band gap
1.1158
eV
Direct band gap
1.1186
eV
DOS at Fermi level
-0.0159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_344_spg2

Decomposition

CsI3

Computed at

2019-06-11 03:58:07

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: agm002374479).

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 agm002374479
data_agm002374479
_cell_length_a     7.89285
_cell_length_b     9.55426
_cell_length_c     14.47570
_cell_angle_alpha  56.86976
_cell_angle_beta   68.63523
_cell_angle_gamma  115.52337
_cell_volume       501.82575
_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 0.67009 0.42724 0.74942 1.00000
  Cs2 Cs 0.32990 0.57276 0.25057 1.00000
  I1 I 0.12081 0.88315 0.26363 1.00000
  I2 I 0.50102 0.76511 0.77107 1.00000
  I3 I 0.15429 0.43169 0.78726 1.00000
  I4 I 0.87920 0.11686 0.73637 1.00000
  I5 I 0.49898 0.23489 0.22893 1.00000
  I6 I 0.84569 0.56830 0.21275 1.00000
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