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CsK5I6

Alexandria ALEX

Alex-ID: agm006128337 · Space group: C2/m (#12)

Basic Information

Formula
CsK5I6
Alex-ID
agm006128337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.03
ų
Cell a
8.9222
Å
Cell b
8.9243
Å
Cell c
8.9282
Å
α angle
60.01
°
β angle
80.34
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK5I6
Cs
1.00 · 8.3%
I
6.00 · 50.0%
K
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4857
eV/atom
Corrected total energy
-33.4970
eV
Raw total energy
-33.4970
eV

Electronic Structure

Indirect band gap
3.8338
eV
Direct band gap
3.8338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

KI CsI

Computed at

2023-08-29 06:42:55.533464

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: agm006128337).

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 agm006128337
data_agm006128337
_cell_length_a     8.92224
_cell_length_b     8.92431
_cell_length_c     8.92817
_cell_angle_alpha  60.01434
_cell_angle_beta   80.34283
_cell_angle_gamma  70.38790
_cell_volume       580.02789
_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 0.00000 0.00000 0.00000 1.00000
  I1 I 0.74208 0.08604 0.34810 1.00000
  I2 I 0.25792 0.56587 0.34810 1.00000
  I3 I 0.25810 0.26163 0.00000 1.00000
  I4 I 0.74190 0.73837 1.00000 1.00000
  I5 I 0.74208 0.43413 0.65190 1.00000
  I6 I 0.25792 0.91396 0.65190 1.00000
  K1 K 0.50000 0.16299 0.67403 1.00000
  K2 K 0.00000 0.33290 0.33420 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 1.00000 0.66710 0.66580 1.00000
  K5 K 0.50000 0.83701 0.32597 1.00000
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