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Cs2Ge(BrCl)2

Alexandria ALEX

Alex-ID: agm004539735 · Space group: Immm (#71)

Basic Information

Formula
Cs2Ge(BrCl)2
Alex-ID
agm004539735
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.52
ų
Cell a
4.4361
Å
Cell b
7.5681
Å
Cell c
8.8616
Å
α angle
64.73
°
β angle
75.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ge(BrCl)2
Cs
2.00 · 28.6%
Ge
1.00 · 14.3%
Br
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.5299
eV/atom
Corrected total energy
-22.8932
eV
Raw total energy
-22.8932
eV

Electronic Structure

Indirect band gap
2.4187
eV
Direct band gap
2.6239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

CsGeBr3 CsGeCl3 CsBr

Computed at

2022-06-22 02:13:48.357775

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: agm004539735).

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 agm004539735
data_agm004539735
_cell_length_a     4.43606
_cell_length_b     7.56810
_cell_length_c     8.86159
_cell_angle_alpha  64.72926
_cell_angle_beta   75.50093
_cell_angle_gamma  89.99758
_cell_volume       258.52012
_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 0.16030 0.66066 0.68014 1.00000
  Cs2 Cs 0.83970 0.33934 0.31986 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50071 0.25143 0.99860 1.00000
  Br2 Br 0.49929 0.74857 0.00140 1.00000
  Cl1 Cl 0.17172 0.16994 0.65622 1.00000
  Cl2 Cl 0.82828 0.83006 0.34378 1.00000
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