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Cs2Ge(Cl2F)2

Alexandria ALEX

Alex-ID: agm004564705 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ge(Cl2F)2
Alex-ID
agm004564705
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.11
ų
Cell a
6.0804
Å
Cell b
6.9815
Å
Cell c
6.9815
Å
α angle
62.40
°
β angle
79.07
°
γ angle
79.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ge(Cl2F)2
Cs
2.00 · 22.2%
Ge
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-2.1855
eV/atom
Corrected total energy
-33.8560
eV
Raw total energy
-33.8560
eV

Electronic Structure

Indirect band gap
3.0701
eV
Direct band gap
3.0701
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

Cs2GeF6 Cs2GeCl6

Computed at

2022-06-19 13:12:25.388139

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: agm004564705).

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 agm004564705
data_agm004564705
_cell_length_a     6.08037
_cell_length_b     6.98149
_cell_length_c     6.98149
_cell_angle_alpha  62.40089
_cell_angle_beta   79.06883
_cell_angle_gamma  79.06883
_cell_volume       256.10593
_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 0.17924 0.67502 0.67502 1.00000
  Cs2 Cs 0.82076 0.32498 0.32498 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.32046 0.68637 0.14503 1.00000
  Cl2 Cl 0.67954 0.85497 0.31363 1.00000
  Cl3 Cl 0.67954 0.31363 0.85497 1.00000
  Cl4 Cl 0.32046 0.14503 0.68637 1.00000
  F1 F 0.26543 0.12738 0.12738 1.00000
  F2 F 0.73457 0.87262 0.87262 1.00000
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