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Cs2K4I3Cl2

Alexandria ALEX

Alex-ID: agm004490937 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2K4I3Cl2
Alex-ID
agm004490937
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
547.91
ų
Cell a
6.0515
Å
Cell b
6.0515
Å
Cell c
15.5617
Å
α angle
101.21
°
β angle
101.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4I3Cl2
Cs
2.00 · 18.2%
K
4.00 · 36.4%
I
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-1.5608
eV/atom
Corrected total energy
-30.4490
eV
Raw total energy
-30.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.3916
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

KI CsI KCl K

Computed at

2022-06-18 10:55:11.459103

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: agm004490937).

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 agm004490937
data_agm004490937
_cell_length_a     6.05151
_cell_length_b     6.05151
_cell_length_c     15.56171
_cell_angle_alpha  101.21178
_cell_angle_beta   101.21178
_cell_angle_gamma  90.00000
_cell_volume       547.91458
_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 0.29551 0.29551 0.59101 1.00000
  Cs2 Cs 0.70449 0.70449 0.40899 1.00000
  K1 K 0.42067 0.92067 0.84133 1.00000
  K2 K 0.92067 0.42067 0.84133 1.00000
  K3 K 0.07933 0.57933 0.15867 1.00000
  K4 K 0.57933 0.07933 0.15867 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.15258 0.15257 0.30515 1.00000
  I3 I 0.84742 0.84743 0.69485 1.00000
  Cl1 Cl 0.41211 0.41211 0.82421 1.00000
  Cl2 Cl 0.58789 0.58789 0.17579 1.00000
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