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CsRb2InI4

Alexandria ALEX

Alex-ID: agm084126502 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CsRb2InI4
Alex-ID
agm084126502
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
414.93
ų
Cell a
9.1334
Å
Cell b
5.2808
Å
Cell c
9.1275
Å
α angle
90.00
°
β angle
109.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2InI4
Cs
1.00 · 12.5%
Rb
2.00 · 25.0%
In
1.00 · 12.5%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.2391
eV/atom
Corrected total energy
-21.6742
eV
Raw total energy
-21.6742
eV

Electronic Structure

Indirect band gap
2.9479
eV
Direct band gap
3.0237
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_927_spg8

Decomposition

CsI RbI InI

Computed at

2025-03-09 05:33:15

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: agm084126502).

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 agm084126502
data_agm084126502
_cell_length_a     9.13337
_cell_length_b     5.28083
_cell_length_c     9.12751
_cell_angle_alpha  90.00000
_cell_angle_beta   109.52324
_cell_angle_gamma  90.00000
_cell_volume       414.92500
_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 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  I1 I 0.75944 0.50000 0.24060 1.00000
  I2 I 0.24056 0.50000 0.75940 1.00000
  I3 I 0.76894 0.00000 0.76891 1.00000
  I4 I 0.23106 0.00000 0.23109 1.00000
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