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Cs2Cu2GeBr6

Alexandria ALEX

Alex-ID: agm004576595 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Cu2GeBr6
Alex-ID
agm004576595
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.02
ų
Cell a
7.9220
Å
Cell b
7.9138
Å
Cell c
8.0544
Å
α angle
117.04
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu2GeBr6
Cs
2.00 · 18.2%
Cu
2.00 · 18.2%
Ge
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.8959
eV/atom
Corrected total energy
-34.5418
eV
Raw total energy
-34.5418
eV

Electronic Structure

Indirect band gap
0.9658
eV
Direct band gap
1.1127
eV
DOS at Fermi level
-0.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CsCu2Br3 CsGeBr3

Computed at

2022-06-25 17:29:11.530105

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: agm004576595).

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 agm004576595
data_agm004576595
_cell_length_a     7.92200
_cell_length_b     7.91377
_cell_length_c     8.05436
_cell_angle_alpha  117.04103
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03438
_cell_volume       372.02003
_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 0.73666 0.47332 0.22315 1.00000
  Cs2 Cs 0.26334 0.52668 0.77685 1.00000
  Cu1 Cu 0.94166 0.88332 0.80248 1.00000
  Cu2 Cu 0.05834 0.11668 0.19752 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.74298 0.48596 0.70616 1.00000
  Br2 Br 0.23315 0.95330 0.22395 1.00000
  Br3 Br 0.27985 0.04670 0.77605 1.00000
  Br4 Br 0.76685 0.04670 0.77605 1.00000
  Br5 Br 0.72015 0.95330 0.22395 1.00000
  Br6 Br 0.25702 0.51404 0.29384 1.00000
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