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Ge3(BrO)4

Alexandria ALEX

Alex-ID: agm080899271 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Ge3(BrO)4
Alex-ID
agm080899271
Elements
3
Sites
22
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
709.37
ų
Cell a
9.5131
Å
Cell b
9.5071
Å
Cell c
10.2022
Å
α angle
115.86
°
β angle
115.95
°
γ angle
93.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3(BrO)4
Ge
6.00 · 27.3%
Br
8.00 · 36.4%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.4039
eV/atom
Corrected total energy
-111.6383
eV
Raw total energy
-106.0199
eV

Electronic Structure

Indirect band gap
3.1071
eV
Direct band gap
3.1230
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_758_spg43

Decomposition

GeBr4 GeO2

Computed at

2025-03-27 16:54:36

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: agm080899271).

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 agm080899271
data_agm080899271
_cell_length_a     9.51309
_cell_length_b     9.50713
_cell_length_c     10.20217
_cell_angle_alpha  115.86194
_cell_angle_beta   115.95337
_cell_angle_gamma  93.51299
_cell_volume       709.37397
_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 0.92637 0.13028 0.80664 1.00000
  Ge2 Ge 0.67639 0.38094 0.30651 1.00000
  Ge3 Ge 0.29582 0.15515 0.04697 1.00000
  Ge4 Ge 0.89170 0.24975 0.54505 1.00000
  Ge5 Ge 0.70030 0.74997 0.54613 1.00000
  Ge6 Ge 0.79373 0.34494 0.04327 1.00000
  Br1 Br 0.61436 0.67178 0.68958 1.00000
  Br2 Br 0.49761 0.81468 0.37368 1.00000
  Br3 Br 0.01257 0.57592 0.18465 1.00000
  Br4 Br 0.55489 0.37066 0.86806 1.00000
  Br5 Br 0.21913 0.07153 0.19270 1.00000
  Br6 Br 0.92148 0.01305 0.37191 1.00000
  Br7 Br 0.35906 0.95114 0.87444 1.00000
  Br8 Br 0.12129 0.47087 0.68878 1.00000
  O1 O 0.14245 0.21806 0.92907 1.00000
  O2 O 0.71118 0.28621 0.42822 1.00000
  O3 O 0.46205 0.34036 0.18692 1.00000
  O4 O 0.84743 0.22445 0.68619 1.00000
  O5 O 0.76378 0.59705 0.42886 1.00000
  O6 O 0.88586 0.91594 0.68760 1.00000
  O7 O 0.77059 0.30227 0.18632 1.00000
  O8 O 0.83195 0.16500 0.92844 1.00000
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