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GeCl4

Alexandria ALEX

Alex-ID: agm070943266 · Space group: P1 (#1)

Basic Information

Formula
GeCl4
Alex-ID
agm070943266
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
773.96
ų
Cell a
6.7520
Å
Cell b
10.8167
Å
Cell c
11.2022
Å
α angle
108.67
°
β angle
92.79
°
γ angle
87.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeCl4
Ge
3.00 · 20.0%
Cl
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.3972
eV/atom
Corrected total energy
-49.8557
eV
Raw total energy
-49.8557
eV

Electronic Structure

Indirect band gap
4.1672
eV
Direct band gap
4.1881
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2287_spg1

Decomposition

GeCl4

Computed at

2024-12-10 00:33:17

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: agm070943266).

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 agm070943266
data_agm070943266
_cell_length_a     6.75196
_cell_length_b     10.81672
_cell_length_c     11.20216
_cell_angle_alpha  108.66631
_cell_angle_beta   92.79485
_cell_angle_gamma  87.81981
_cell_volume       773.96391
_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 0.55899 0.49948 0.98992 1.00000
  Ge2 Ge 0.42761 0.00104 0.55544 1.00000
  Ge3 Ge 0.01350 0.49883 0.45499 1.00000
  Cl1 Cl 0.72410 0.04617 0.52811 1.00000
  Cl2 Cl 0.43105 0.89350 0.68518 1.00000
  Cl3 Cl 0.87989 0.67328 0.43424 1.00000
  Cl4 Cl 0.16641 0.54364 0.63479 1.00000
  Cl5 Cl 0.63997 0.69039 0.10696 1.00000
  Cl6 Cl 0.68428 0.46114 0.80976 1.00000
  Cl7 Cl 0.24348 0.49041 0.96726 1.00000
  Cl8 Cl 0.66911 0.35789 0.07391 1.00000
  Cl9 Cl 0.21759 0.41675 0.30948 1.00000
  Cl10 Cl 0.78713 0.36255 0.44470 1.00000
  Cl11 Cl 0.29889 0.88700 0.37800 1.00000
  Cl12 Cl 0.25803 0.17793 0.62726 1.00000
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