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Cs3Rb2BaI6

Alexandria ALEX

Alex-ID: agm004618092 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb2BaI6
Alex-ID
agm004618092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.59
ų
Cell a
5.3397
Å
Cell b
10.8841
Å
Cell c
12.1012
Å
α angle
103.65
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb2BaI6
Cs
3.00 · 25.0%
Rb
2.00 · 16.7%
Ba
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.4543
eV/atom
Corrected total energy
-33.1792
eV
Raw total energy
-33.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.2202
Total magnetisation
0.0193
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsBa2I5 RbI CsI Ba

Computed at

2022-06-28 22:59:33.594058

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: agm004618092).

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 agm004618092
data_agm004618092
_cell_length_a     5.33969
_cell_length_b     10.88406
_cell_length_c     12.10122
_cell_angle_alpha  103.64593
_cell_angle_beta   102.74581
_cell_angle_gamma  90.00000
_cell_volume       665.59359
_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 0.00000 1.00000
  Cs2 Cs 0.83186 0.16835 0.66373 1.00000
  Cs3 Cs 0.16814 0.83165 0.33627 1.00000
  Rb1 Rb 0.83308 0.66339 0.66616 1.00000
  Rb2 Rb 0.16692 0.33661 0.33384 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  I1 I 0.34459 0.91399 0.68919 1.00000
  I2 I 0.66957 0.57651 0.33913 1.00000
  I3 I 0.65541 0.08601 0.31081 1.00000
  I4 I 0.00202 0.22324 0.00404 1.00000
  I5 I 0.99798 0.77676 0.99596 1.00000
  I6 I 0.33043 0.42349 0.66087 1.00000
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