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GeBr3Cl

Alexandria ALEX

Alex-ID: agm080496070 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
GeBr3Cl
Alex-ID
agm080496070
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
966.00
ų
Cell a
9.8813
Å
Cell b
9.8806
Å
Cell c
9.8942
Å
α angle
90.00
°
β angle
89.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeBr3Cl
Ge
4.00 · 20.0%
Br
12.00 · 60.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.8002
eV/atom
Corrected total energy
-59.5625
eV
Raw total energy
-59.5625
eV

Electronic Structure

Indirect band gap
2.8431
eV
Direct band gap
2.9092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_206_spg19

Decomposition

GeBr3Cl

Computed at

2025-02-26 19:47:14

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: agm080496070).

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 agm080496070
data_agm080496070
_cell_length_a     9.88126
_cell_length_b     9.88062
_cell_length_c     9.89416
_cell_angle_alpha  90.00024
_cell_angle_beta   89.98754
_cell_angle_gamma  89.98489
_cell_volume       965.99706
_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
  Ge1 Ge 0.05635 0.94292 0.05659 1.00000
  Ge2 Ge 0.44306 0.44322 0.94317 1.00000
  Ge3 Ge 0.94341 0.55701 0.55661 1.00000
  Ge4 Ge 0.55717 0.05681 0.44357 1.00000
  Br1 Br 0.90633 0.44797 0.75873 1.00000
  Br2 Br 0.59391 0.94758 0.24148 1.00000
  Br3 Br 0.09374 0.05123 0.25902 1.00000
  Br4 Br 0.40624 0.55189 0.74081 1.00000
  Br5 Br 0.55225 0.24074 0.90693 1.00000
  Br6 Br 0.05262 0.75933 0.59359 1.00000
  Br7 Br 0.94727 0.74046 0.09291 1.00000
  Br8 Br 0.44835 0.25941 0.40689 1.00000
  Br9 Br 0.75958 0.09334 0.55255 1.00000
  Br10 Br 0.24069 0.40651 0.05222 1.00000
  Br11 Br 0.25843 0.90644 0.94686 1.00000
  Br12 Br 0.74128 0.59416 0.44731 1.00000
  Cl1 Cl 0.93033 0.06907 0.93192 1.00000
  Cl2 Cl 0.56854 0.56926 0.06844 1.00000
  Cl3 Cl 0.06916 0.43123 0.43122 1.00000
  Cl4 Cl 0.43129 0.93142 0.56918 1.00000
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