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Ga3Ge2Br7

Alexandria ALEX

Alex-ID: agm101845035 · Space group: P1 (#1)

Basic Information

Formula
Ga3Ge2Br7
Alex-ID
agm101845035
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
470.05
ų
Cell a
7.4037
Å
Cell b
7.4671
Å
Cell c
10.1271
Å
α angle
79.30
°
β angle
74.56
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Ge2Br7
Ga
3.00 · 25.0%
Ge
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-0.5101
eV/atom
Corrected total energy
-36.1538
eV
Raw total energy
-36.1538
eV

Electronic Structure

Indirect band gap
2.3694
eV
Direct band gap
2.3827
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_746_spg1

Decomposition

GaBr2 GaBr3 Ge

Computed at

2025-05-16 08:10:35

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: agm101845035).

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 agm101845035
data_agm101845035
_cell_length_a     7.40374
_cell_length_b     7.46711
_cell_length_c     10.12711
_cell_angle_alpha  79.29532
_cell_angle_beta   74.56086
_cell_angle_gamma  60.80022
_cell_volume       470.05035
_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
  Ga1 Ga 0.98683 0.02924 0.02397 1.00000
  Ga2 Ga 0.80427 0.71376 0.37605 1.00000
  Ga3 Ga 0.17968 0.96879 0.62068 1.00000
  Ge1 Ge 0.66835 0.68726 0.96587 1.00000
  Ge2 Ge 0.32402 0.36224 0.02318 1.00000
  Br1 Br 0.48799 0.62598 0.49676 1.00000
  Br2 Br 0.96755 0.38609 0.18244 1.00000
  Br3 Br 0.55551 0.03272 0.16965 1.00000
  Br4 Br 0.32816 0.61040 0.16197 1.00000
  Br5 Br 0.02865 0.72225 0.83310 1.00000
  Br6 Br 0.74855 0.38278 0.83445 1.00000
  Br7 Br 0.42043 0.97848 0.81188 1.00000
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