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Cs3KI

Alexandria ALEX

Alex-ID: agm005771658 · Space group: R-3m (#166)

Basic Information

Formula
Cs3KI
Alex-ID
agm005771658
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
886.02
ų
Cell a
10.4395
Å
Cell b
10.4492
Å
Cell c
11.1354
Å
α angle
90.01
°
β angle
62.21
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3KI
Cs
6.00 · 60.0%
K
2.00 · 20.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-16.0269
eV
Raw total energy
-16.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.9968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1232_spg166

Decomposition

Cs6K7 Cs CsI

Computed at

2023-07-07 18:50:19.427207

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: agm005771658).

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 agm005771658
data_agm005771658
_cell_length_a     10.43951
_cell_length_b     10.44915
_cell_length_c     11.13537
_cell_angle_alpha  90.00881
_cell_angle_beta   62.21153
_cell_angle_gamma  59.96517
_cell_volume       886.01807
_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 0.38959 0.00881 0.47373 1.00000
  Cs2 Cs 0.03674 0.68526 0.00544 1.00000
  Cs3 Cs 0.53505 0.18737 0.00553 1.00000
  Cs4 Cs 0.03681 0.18766 0.00536 1.00000
  Cs5 Cs 0.38963 0.51119 0.47366 1.00000
  Cs6 Cs 0.89139 0.00904 0.47355 1.00000
  K1 K 0.89114 0.50915 0.47315 1.00000
  K2 K 0.53527 0.68726 0.00597 1.00000
  I1 I 0.04719 0.93123 0.73870 1.00000
  I2 I 0.37912 0.26527 0.74044 1.00000
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