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Cs3(GeBr4)2

Alexandria ALEX

Alex-ID: agm003357504 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(GeBr4)2
Alex-ID
agm003357504
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
569.37
ų
Cell a
8.0565
Å
Cell b
8.0565
Å
Cell c
11.1461
Å
α angle
68.81
°
β angle
68.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(GeBr4)2
Cs
3.00 · 23.1%
Ge
2.00 · 15.4%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-1.1029
eV/atom
Corrected total energy
-39.5253
eV
Raw total energy
-39.5253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6079
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

CsGeBr3 GeBr4 CsBr

Computed at

2022-02-03 05:57:56.857387

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: agm003357504).

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 agm003357504
data_agm003357504
_cell_length_a     8.05650
_cell_length_b     8.05650
_cell_length_c     11.14613
_cell_angle_alpha  68.81357
_cell_angle_beta   68.81357
_cell_angle_gamma  60.00000
_cell_volume       569.37493
_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 0.79152 0.79152 0.62543 1.00000
  Cs3 Cs 0.20848 0.20848 0.37457 1.00000
  Ge1 Ge 0.58820 0.58820 0.23539 1.00000
  Ge2 Ge 0.41180 0.41180 0.76461 1.00000
  Br1 Br 0.67176 0.67176 0.98472 1.00000
  Br2 Br 0.32824 0.32824 0.01528 1.00000
  Br3 Br 0.20611 0.74210 0.30968 1.00000
  Br4 Br 0.74210 0.20611 0.30968 1.00000
  Br5 Br 0.74210 0.74210 0.30968 1.00000
  Br6 Br 0.25790 0.79389 0.69032 1.00000
  Br7 Br 0.79389 0.25790 0.69032 1.00000
  Br8 Br 0.25790 0.25790 0.69032 1.00000
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