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CsLaGeI6

Alexandria ALEX

Alex-ID: agm062107484 · Space group: P-31c (#163)

Basic Information

Formula
CsLaGeI6
Alex-ID
agm062107484
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
970.04
ų
Cell a
8.0788
Å
Cell b
8.0788
Å
Cell c
17.1618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaGeI6
Cs
2.00 · 11.1%
La
2.00 · 11.1%
Ge
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.1345
eV/atom
Corrected total energy
-59.8248
eV
Raw total energy
-59.8248
eV

Electronic Structure

Indirect band gap
2.8352
eV
Direct band gap
2.8360
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

CsLa2I7 CsGeI3 GeI2

Computed at

2025-02-07 03:10:49

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: agm062107484).

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 agm062107484
data_agm062107484
_cell_length_a     8.07882
_cell_length_b     8.07882
_cell_length_c     17.16181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       970.03987
_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
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  La1 La 0.33333 0.66667 0.25000 1.00000
  La2 La 0.66667 0.33333 0.75000 1.00000
  Ge1 Ge 0.66667 0.33333 0.25000 1.00000
  Ge2 Ge 0.33333 0.66667 0.75000 1.00000
  I1 I 0.63239 0.61860 0.14560 1.00000
  I2 I 0.98621 0.36761 0.14560 1.00000
  I3 I 0.36761 0.98621 0.64560 1.00000
  I4 I 0.01379 0.63239 0.85440 1.00000
  I5 I 0.38140 0.36761 0.35440 1.00000
  I6 I 0.98621 0.61860 0.35440 1.00000
  I7 I 0.61860 0.98621 0.85440 1.00000
  I8 I 0.63239 0.01379 0.35440 1.00000
  I9 I 0.01379 0.38140 0.64560 1.00000
  I10 I 0.38140 0.01379 0.14560 1.00000
  I11 I 0.61860 0.63239 0.64560 1.00000
  I12 I 0.36761 0.38140 0.85440 1.00000
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