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Cs3K2RbI6

Alexandria ALEX

Alex-ID: agm040328048 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K2RbI6
Alex-ID
agm040328048
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
645.95
ų
Cell a
9.2343
Å
Cell b
9.2343
Å
Cell c
9.2749
Å
α angle
80.45
°
β angle
99.55
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K2RbI6
Cs
3.00 · 25.0%
K
2.00 · 16.7%
Rb
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.5117
eV/atom
Corrected total energy
-33.1826
eV
Raw total energy
-33.1826
eV

Electronic Structure

Indirect band gap
3.8193
eV
Direct band gap
3.8193
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KI CsI RbI

Computed at

2024-12-19 04:50:16

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: agm040328048).

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 agm040328048
data_agm040328048
_cell_length_a     9.23433
_cell_length_b     9.23433
_cell_length_c     9.27485
_cell_angle_alpha  80.45290
_cell_angle_beta   99.54710
_cell_angle_gamma  59.97419
_cell_volume       645.95246
_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 0.16522 0.16522 0.00000 1.00000
  Cs2 Cs 0.83478 0.83478 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  K1 K 0.33275 0.33275 0.50000 1.00000
  K2 K 0.66725 0.66725 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.41616 0.92336 0.72983 1.00000
  I2 I 0.26371 0.73629 0.27179 1.00000
  I3 I 0.58384 0.07664 0.27017 1.00000
  I4 I 0.07664 0.58384 0.72983 1.00000
  I5 I 0.73629 0.26371 0.72821 1.00000
  I6 I 0.92336 0.41616 0.27017 1.00000
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