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Ge3(ClO)2

Alexandria ALEX

Alex-ID: agm003308166 · Space group: P2_1/c (#14)

Basic Information

Formula
Ge3(ClO)2
Alex-ID
agm003308166
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
333.20
ų
Cell a
6.2582
Å
Cell b
9.2548
Å
Cell c
6.7629
Å
α angle
90.00
°
β angle
58.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3(ClO)2
Ge
6.00 · 42.9%
Cl
4.00 · 28.6%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-1.2504
eV/atom
Corrected total energy
-70.0586
eV
Raw total energy
-67.2494
eV

Electronic Structure

Indirect band gap
1.7523
eV
Direct band gap
1.8583
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_426_spg14

Decomposition

GeCl2 Ge GeO2

Computed at

2022-02-03 20:37:43.076442

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: agm003308166).

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 agm003308166
data_agm003308166
_cell_length_a     6.25816
_cell_length_b     9.25477
_cell_length_c     6.76285
_cell_angle_alpha  90.00000
_cell_angle_beta   58.28555
_cell_angle_gamma  90.00000
_cell_volume       333.20166
_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 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.77352 0.08963 0.61014 1.00000
  Ge4 Ge 0.72648 0.58963 0.38986 1.00000
  Ge5 Ge 0.27352 0.41037 0.61014 1.00000
  Ge6 Ge 0.22648 0.91037 0.38986 1.00000
  Cl1 Cl 0.95815 0.62173 0.78669 1.00000
  Cl2 Cl 0.45815 0.87827 0.78669 1.00000
  Cl3 Cl 0.54185 0.12173 0.21331 1.00000
  Cl4 Cl 0.04185 0.37827 0.21331 1.00000
  O1 O 0.51202 0.49033 0.67990 1.00000
  O2 O 0.98798 0.99033 0.32010 1.00000
  O3 O 0.01202 0.00967 0.67990 1.00000
  O4 O 0.48798 0.50967 0.32010 1.00000
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