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CsKGeI4

Alexandria ALEX

Alex-ID: agm005048842 · Space group: P2_1/m (#11)

Basic Information

Formula
CsKGeI4
Alex-ID
agm005048842
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
675.08
ų
Cell a
7.0934
Å
Cell b
8.2364
Å
Cell c
12.1747
Å
α angle
90.00
°
β angle
108.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKGeI4
Cs
2.00 · 14.3%
K
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.9740
eV/atom
Corrected total energy
-39.1891
eV
Raw total energy
-39.1891
eV

Electronic Structure

Indirect band gap
2.3073
eV
Direct band gap
2.3096
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_635_spg11

Decomposition

CsGeI3 KI

Computed at

2022-07-15 12:18:49.559616

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: agm005048842).

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 agm005048842
data_agm005048842
_cell_length_a     7.09337
_cell_length_b     8.23636
_cell_length_c     12.17475
_cell_angle_alpha  90.00000
_cell_angle_beta   108.36198
_cell_angle_gamma  90.00000
_cell_volume       675.07620
_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 0.72446 0.75000 0.92217 1.00000
  Cs2 Cs 0.27554 0.25000 0.07783 1.00000
  K1 K 0.82135 0.75000 0.48212 1.00000
  K2 K 0.17865 0.25000 0.51788 1.00000
  Ge1 Ge 0.26909 0.75000 0.30527 1.00000
  Ge2 Ge 0.73091 0.25000 0.69473 1.00000
  I1 I 0.00836 0.49190 0.73339 1.00000
  I2 I 0.99164 0.99190 0.26661 1.00000
  I3 I 0.99164 0.50810 0.26661 1.00000
  I4 I 0.00836 0.00810 0.73339 1.00000
  I5 I 0.30519 0.75000 0.06818 1.00000
  I6 I 0.69481 0.25000 0.93182 1.00000
  I7 I 0.37827 0.75000 0.57310 1.00000
  I8 I 0.62173 0.25000 0.42690 1.00000
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