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CsIBr2

Alexandria ALEX

Alex-ID: agm077633997 · Space group: C2/m (#12)

Basic Information

Formula
CsIBr2
Alex-ID
agm077633997
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.21
ų
Cell a
6.2963
Å
Cell b
6.2963
Å
Cell c
6.9887
Å
α angle
83.18
°
β angle
96.82
°
γ angle
125.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIBr2
Cs
1.00 · 25.0%
I
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.9662
eV/atom
Corrected total energy
-9.6170
eV
Raw total energy
-9.6170
eV

Electronic Structure

Indirect band gap
2.0502
eV
Direct band gap
2.2354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_14_spg38

Decomposition

CsIBr2

Computed at

2025-01-09 00:30:41

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: agm077633997).

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 agm077633997
data_agm077633997
_cell_length_a     6.29631
_cell_length_b     6.29631
_cell_length_c     6.98870
_cell_angle_alpha  83.17594
_cell_angle_beta   96.82406
_cell_angle_gamma  125.97397
_cell_volume       222.21444
_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 0.69782 0.30218 0.87192 1.00000
  I1 I 0.19789 0.80211 0.37193 1.00000
  Br1 Br 0.36235 0.63765 0.69828 1.00000
  Br2 Br 0.03325 0.96675 0.04567 1.00000
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