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CsI2

Alexandria ALEX

Alex-ID: agm093087401 · Space group: P1 (#1)

Basic Information

Formula
CsI2
Alex-ID
agm093087401
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.55
ų
Cell a
5.4967
Å
Cell b
5.5761
Å
Cell c
12.1501
Å
α angle
96.63
°
β angle
83.53
°
γ angle
91.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsI2
Cs
2.00 · 33.3%
I
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-1.0364
eV/atom
Corrected total energy
-14.1318
eV
Raw total energy
-14.1318
eV

Electronic Structure

Indirect band gap
1.5755
eV
Direct band gap
1.5908
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_19_spg58

Decomposition

CsI3 CsI

Computed at

2025-04-16 15:07:06

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: agm093087401).

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 agm093087401
data_agm093087401
_cell_length_a     5.49668
_cell_length_b     5.57612
_cell_length_c     12.15012
_cell_angle_alpha  96.62519
_cell_angle_beta   83.53004
_cell_angle_gamma  91.15781
_cell_volume       367.55007
_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 0.51842 0.03600 0.28565 1.00000
  Cs2 Cs 0.10174 0.56143 0.70955 1.00000
  I1 I 0.57666 0.09918 0.78103 1.00000
  I2 I 0.04754 0.51642 0.21748 1.00000
  I3 I 0.94990 0.99537 0.51039 1.00000
  I4 I 0.30573 0.29160 0.99589 1.00000
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