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Ge(Br3Cl4)2

Alexandria ALEX

Alex-ID: agm072995468 · Space group: P1 (#1)

Basic Information

Formula
Ge(Br3Cl4)2
Alex-ID
agm072995468
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
652.85
ų
Cell a
10.7407
Å
Cell b
8.7060
Å
Cell c
10.1640
Å
α angle
88.29
°
β angle
112.78
°
γ angle
128.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(Br3Cl4)2
Ge
1.00 · 6.7%
Br
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.4739
eV/atom
Corrected total energy
-31.7940
eV
Raw total energy
-31.7940
eV

Electronic Structure

Indirect band gap
1.6171
eV
Direct band gap
1.6485
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1334_spg1

Decomposition

BrCl GeCl4 Br

Computed at

2024-10-06 06:03:27.288952

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: agm072995468).

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 agm072995468
data_agm072995468
_cell_length_a     10.74066
_cell_length_b     8.70599
_cell_length_c     10.16402
_cell_angle_alpha  88.29163
_cell_angle_beta   112.78195
_cell_angle_gamma  128.74934
_cell_volume       652.85476
_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 0.98135 0.07417 0.05345 1.00000
  Br1 Br 0.99902 0.45476 0.75435 1.00000
  Br2 Br 0.22619 0.23500 0.76047 1.00000
  Br3 Br 0.52511 0.28069 0.60387 1.00000
  Br4 Br 0.03303 0.55572 0.29997 1.00000
  Br5 Br 0.74699 0.71639 0.20803 1.00000
  Br6 Br 0.51234 0.78917 0.37807 1.00000
  Cl1 Cl 0.16974 0.01825 0.11091 1.00000
  Cl2 Cl 0.76833 0.84805 0.82661 1.00000
  Cl3 Cl 0.75635 0.47207 0.12191 1.00000
  Cl4 Cl 0.73235 0.96225 0.28817 1.00000
  Cl5 Cl 0.30161 0.62569 0.47570 1.00000
  Cl6 Cl 0.20429 0.41216 0.92110 1.00000
  Cl7 Cl 0.23846 0.05191 0.60502 1.00000
  Cl8 Cl 0.80482 0.50370 0.59238 1.00000
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