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Cs2LiGeCl5

Alexandria ALEX

Alex-ID: agm005149555 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2LiGeCl5
Alex-ID
agm005149555
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
587.66
ų
Cell a
4.2583
Å
Cell b
10.1120
Å
Cell c
13.9604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiGeCl5
Cs
4.00 · 22.2%
Li
2.00 · 11.1%
Ge
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.8829
eV/atom
Corrected total energy
-62.9184
eV
Raw total energy
-62.9184
eV

Electronic Structure

Indirect band gap
2.8215
eV
Direct band gap
3.1465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CsLiCl2 CsGeCl3

Computed at

2023-01-08 09:34:27.767690

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: agm005149555).

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 agm005149555
data_agm005149555
_cell_length_a     4.25832
_cell_length_b     10.11199
_cell_length_c     13.96039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.15505
_cell_volume       587.65929
_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 0.87239 0.74479 0.79919 1.00000
  Cs2 Cs 0.10282 0.20564 0.68108 1.00000
  Cs3 Cs 0.12761 0.25521 0.29919 1.00000
  Cs4 Cs 0.89718 0.79436 0.18108 1.00000
  Li1 Li 0.56781 0.13562 0.95227 1.00000
  Li2 Li 0.43219 0.86438 0.45227 1.00000
  Ge1 Ge 0.78964 0.57928 0.51631 1.00000
  Ge2 Ge 0.21036 0.42072 0.01631 1.00000
  Cl1 Cl 0.33461 0.66922 0.99477 1.00000
  Cl2 Cl 0.68855 0.37710 0.89015 1.00000
  Cl3 Cl 0.50563 0.01125 0.81042 1.00000
  Cl4 Cl 0.28019 0.56038 0.64189 1.00000
  Cl5 Cl 0.93615 0.87230 0.53789 1.00000
  Cl6 Cl 0.66539 0.33078 0.49477 1.00000
  Cl7 Cl 0.31145 0.62290 0.39015 1.00000
  Cl8 Cl 0.49437 0.98875 0.31042 1.00000
  Cl9 Cl 0.71981 0.43962 0.14189 1.00000
  Cl10 Cl 0.06385 0.12770 0.03789 1.00000
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