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Ge6BrO8

Alexandria ALEX

Alex-ID: agm072146282 · Space group: P-1 (#2)

Basic Information

Formula
Ge6BrO8
Alex-ID
agm072146282
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
275.25
ų
Cell a
5.0443
Å
Cell b
8.1749
Å
Cell c
7.3134
Å
α angle
80.52
°
β angle
89.15
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge6BrO8
Ge
6.00 · 40.0%
Br
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-1.6156
eV/atom
Corrected total energy
-93.2774
eV
Raw total energy
-87.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

GeBr2 Ge GeO2

Computed at

2024-10-07 01:58:29.714623

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: agm072146282).

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 agm072146282
data_agm072146282
_cell_length_a     5.04430
_cell_length_b     8.17492
_cell_length_c     7.31342
_cell_angle_alpha  80.52498
_cell_angle_beta   89.14726
_cell_angle_gamma  67.89966
_cell_volume       275.24574
_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 0.98373 0.90981 0.67521 1.00000
  Ge2 Ge 0.74861 0.59966 0.18287 1.00000
  Ge3 Ge 0.37629 0.33102 0.38606 1.00000
  Ge4 Ge 0.01627 0.09019 0.32479 1.00000
  Ge5 Ge 0.25139 0.40034 0.81713 1.00000
  Ge6 Ge 0.62371 0.66898 0.61394 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11702 0.53601 0.28880 1.00000
  O2 O 0.88298 0.46399 0.71120 1.00000
  O3 O 0.32743 0.14538 0.31328 1.00000
  O4 O 0.27641 0.68350 0.70361 1.00000
  O5 O 0.55493 0.71119 0.37279 1.00000
  O6 O 0.67257 0.85462 0.68672 1.00000
  O7 O 0.72359 0.31650 0.29639 1.00000
  O8 O 0.44507 0.28881 0.62721 1.00000
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