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GeH5Br2

Alexandria ALEX

Alex-ID: agm003468136 · Space group: P1 (#1)

Basic Information

Formula
GeH5Br2
Alex-ID
agm003468136
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.55
ų
Cell a
6.6320
Å
Cell b
5.2823
Å
Cell c
9.6452
Å
α angle
144.70
°
β angle
129.88
°
γ angle
56.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH5Br2
Ge
1.00 · 12.5%
H
5.00 · 62.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-25.0390
eV
Raw total energy
-25.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_603_spg1

Decomposition

Ge(HBr)2 H3Br GeH8

Computed at

2022-03-23 22:06:18.555920

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: agm003468136).

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 agm003468136
data_agm003468136
_cell_length_a     6.63205
_cell_length_b     5.28226
_cell_length_c     9.64516
_cell_angle_alpha  144.69579
_cell_angle_beta   129.87712
_cell_angle_gamma  56.53403
_cell_volume       149.55346
_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 0.98376 0.87473 0.91482 1.00000
  H1 H 0.40906 0.16825 0.95164 1.00000
  H2 H 0.45429 0.33362 0.09664 1.00000
  H3 H 0.94176 0.82022 0.02654 1.00000
  H4 H 0.23321 0.67877 0.86911 1.00000
  H5 H 0.78077 0.14230 0.85917 1.00000
  Br1 Br 0.23289 0.61781 0.40944 1.00000
  Br2 Br 0.74127 0.14130 0.42666 1.00000
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