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Cs3GeBr6

Alexandria ALEX

Alex-ID: agm003573243 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cs3GeBr6
Alex-ID
agm003573243
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,090.75
ų
Cell a
8.8127
Å
Cell b
11.2171
Å
Cell c
11.2171
Å
α angle
100.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3GeBr6
Cs
6.00 · 30.0%
Ge
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-1.2336
eV/atom
Corrected total energy
-59.1190
eV
Raw total energy
-59.1190
eV

Electronic Structure

Indirect band gap
0.2518
eV
Direct band gap
0.2518
eV
DOS at Fermi level
5.0073
Total magnetisation
2.0160
μB

Additional Information

Prototype ID

AB3C6_340_spg36

Decomposition

CsGeBr3 GeBr4 CsBr

Computed at

2022-03-29 08:16:00.334560

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: agm003573243).

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 agm003573243
data_agm003573243
_cell_length_a     8.81273
_cell_length_b     11.21710
_cell_length_c     11.21710
_cell_angle_alpha  100.36655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1090.74765
_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 0.47096 0.89887 0.70325 1.00000
  Cs2 Cs 0.97096 0.70325 0.89887 1.00000
  Cs3 Cs 0.39894 0.42245 0.57755 1.00000
  Cs4 Cs 0.89894 0.57755 0.42245 1.00000
  Cs5 Cs 0.97096 0.10113 0.29675 1.00000
  Cs6 Cs 0.47096 0.29675 0.10113 1.00000
  Ge1 Ge 0.04661 0.18481 0.81519 1.00000
  Ge2 Ge 0.54661 0.81519 0.18481 1.00000
  Br1 Br 0.18020 0.69533 0.63898 1.00000
  Br2 Br 0.68020 0.63898 0.69533 1.00000
  Br3 Br 0.15993 0.38844 0.88503 1.00000
  Br4 Br 0.65993 0.88503 0.38844 1.00000
  Br5 Br 0.15657 0.05076 0.94924 1.00000
  Br6 Br 0.76107 0.18348 0.81652 1.00000
  Br7 Br 0.26107 0.81652 0.18348 1.00000
  Br8 Br 0.65657 0.94924 0.05076 1.00000
  Br9 Br 0.15993 0.11497 0.61156 1.00000
  Br10 Br 0.65993 0.61156 0.11497 1.00000
  Br11 Br 0.18020 0.36102 0.30467 1.00000
  Br12 Br 0.68020 0.30467 0.36102 1.00000
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