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Cs4GeBr7

Alexandria ALEX

Alex-ID: agm003664510 · Space group: C2/m (#12)

Basic Information

Formula
Cs4GeBr7
Alex-ID
agm003664510
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.43
ų
Cell a
5.7578
Å
Cell b
11.6341
Å
Cell c
9.4214
Å
α angle
70.32
°
β angle
72.21
°
γ angle
75.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4GeBr7
Cs
4.00 · 33.3%
Ge
1.00 · 8.3%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-1.2593
eV/atom
Corrected total energy
-34.8652
eV
Raw total energy
-34.8652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_100_spg12

Decomposition

CsGeBr3 GeBr4 CsBr

Computed at

2022-05-04 02:57:11.077189

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: agm003664510).

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 agm003664510
data_agm003664510
_cell_length_a     5.75779
_cell_length_b     11.63412
_cell_length_c     9.42144
_cell_angle_alpha  70.32195
_cell_angle_beta   72.20763
_cell_angle_gamma  75.67317
_cell_volume       558.42830
_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 0.55463 0.26407 0.62667 1.00000
  Cs2 Cs 0.44537 0.73593 0.37333 1.00000
  Cs3 Cs 0.72482 0.68940 0.86095 1.00000
  Cs4 Cs 0.27518 0.31060 0.13905 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75961 0.99167 0.48911 1.00000
  Br2 Br 0.24039 0.00833 0.51089 1.00000
  Br3 Br 0.06846 0.75525 0.10783 1.00000
  Br4 Br 0.93154 0.24475 0.89217 1.00000
  Br5 Br 0.35181 0.54166 0.75472 1.00000
  Br6 Br 0.50000 0.00000 0.00000 1.00000
  Br7 Br 0.64819 0.45834 0.24528 1.00000
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