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Cs2Rb3I4

Alexandria ALEX

Alex-ID: agm005689707 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2Rb3I4
Alex-ID
agm005689707
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
555.29
ų
Cell a
5.3546
Å
Cell b
5.3546
Å
Cell c
22.3640
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb3I4
Cs
2.00 · 22.2%
Rb
3.00 · 33.3%
I
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.3324
eV/atom
Corrected total energy
-22.8074
eV
Raw total energy
-22.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

RbI Rb CsI

Computed at

2023-06-28 00:49:21.355317

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: agm005689707).

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 agm005689707
data_agm005689707
_cell_length_a     5.35459
_cell_length_b     5.35460
_cell_length_c     22.36400
_cell_angle_alpha  90.04891
_cell_angle_beta   89.95106
_cell_angle_gamma  120.00350
_cell_volume       555.28754
_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 0.66706 0.33294 0.79978 1.00000
  Cs2 Cs 0.33294 0.66706 0.20022 1.00000
  Rb1 Rb 0.66574 0.33426 0.40302 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.33426 0.66574 0.59698 1.00000
  I1 I 0.33356 0.66644 0.90502 1.00000
  I2 I 0.99922 0.00078 0.30619 1.00000
  I3 I 0.00078 0.99922 0.69381 1.00000
  I4 I 0.66644 0.33356 0.09498 1.00000
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