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Cs2Ge2Br5

Alexandria ALEX

Alex-ID: agm003312969 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ge2Br5
Alex-ID
agm003312969
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.90
ų
Cell a
6.1549
Å
Cell b
8.7203
Å
Cell c
8.1528
Å
α angle
112.09
°
β angle
90.00
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ge2Br5
Cs
2.00 · 22.2%
Ge
2.00 · 22.2%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.9182
eV/atom
Corrected total energy
-27.5760
eV
Raw total energy
-27.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_214_spg12

Decomposition

CsGeBr3 Ge CsBr

Computed at

2022-01-19 20:30:42.257089

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: agm003312969).

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 agm003312969
data_agm003312969
_cell_length_a     6.15490
_cell_length_b     8.72034
_cell_length_c     8.15284
_cell_angle_alpha  112.09092
_cell_angle_beta   90.00000
_cell_angle_gamma  110.66509
_cell_volume       374.90268
_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 0.40121 0.80242 0.69773 1.00000
  Cs2 Cs 0.59879 0.19758 0.30227 1.00000
  Ge1 Ge 0.15955 0.31909 0.89528 1.00000
  Ge2 Ge 0.84045 0.68091 0.10472 1.00000
  Br1 Br 0.33856 0.67711 0.09402 1.00000
  Br2 Br 0.66144 0.32289 0.90598 1.00000
  Br3 Br 0.15678 0.31356 0.57455 1.00000
  Br4 Br 0.84322 0.68644 0.42545 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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