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Cs2GeCl

Alexandria ALEX

Alex-ID: agm005495258 · Space group: I-42d (#122)

Basic Information

Formula
Cs2GeCl
Alex-ID
agm005495258
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
476.63
ų
Cell a
8.5639
Å
Cell b
8.5639
Å
Cell c
8.5639
Å
α angle
113.59
°
β angle
113.59
°
γ angle
101.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GeCl
Cs
4.00 · 50.0%
Ge
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5447
eV/atom
Formation energy
-0.7028
eV/atom
Corrected total energy
-20.7905
eV
Raw total energy
-20.7905
eV

Electronic Structure

Indirect band gap
0.7053
eV
Direct band gap
0.7431
eV
DOS at Fermi level
-0.3830
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

CsGe CsCl

Computed at

2023-03-18 17:57:42.883815

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: agm005495258).

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 agm005495258
data_agm005495258
_cell_length_a     8.56390
_cell_length_b     8.56390
_cell_length_c     8.56390
_cell_angle_alpha  113.59296
_cell_angle_beta   113.59296
_cell_angle_gamma  101.50931
_cell_volume       476.63126
_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 0.16121 0.62500 0.03621 1.00000
  Cs2 Cs 0.58879 0.12500 0.96379 1.00000
  Cs3 Cs 0.37500 0.41121 0.53621 1.00000
  Cs4 Cs 0.87500 0.83879 0.46379 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
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