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GeCl2O

Alexandria ALEX

Alex-ID: agm005704517 · Space group: Pnna (#52)

Basic Information

Formula
GeCl2O
Alex-ID
agm005704517
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
548.57
ų
Cell a
5.0312
Å
Cell b
6.7914
Å
Cell c
16.0546
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeCl2O
Ge
4.00 · 25.0%
Cl
8.00 · 50.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.6483
eV/atom
Corrected total energy
-74.7064
eV
Raw total energy
-71.8972
eV

Electronic Structure

Indirect band gap
4.1532
eV
Direct band gap
4.1532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7706_spg52

Decomposition

GeCl4 GeO2

Computed at

2023-07-13 08:04:08.010411

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: agm005704517).

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 agm005704517
data_agm005704517
_cell_length_a     5.03117
_cell_length_b     6.79144
_cell_length_c     16.05462
_cell_angle_alpha  90.02091
_cell_angle_beta   90.00132
_cell_angle_gamma  90.00675
_cell_volume       548.56773
_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 0.00060 0.25021 0.31225 1.00000
  Ge2 Ge 0.99940 0.74979 0.68775 1.00000
  Ge3 Ge 0.50061 0.24982 0.18771 1.00000
  Ge4 Ge 0.49939 0.75018 0.81229 1.00000
  Cl1 Cl 0.34535 0.01746 0.11306 1.00000
  Cl2 Cl 0.65465 0.98254 0.88694 1.00000
  Cl3 Cl 0.84535 0.48256 0.38687 1.00000
  Cl4 Cl 0.15465 0.51744 0.61313 1.00000
  Cl5 Cl 0.34416 0.51837 0.88717 1.00000
  Cl6 Cl 0.65584 0.48163 0.11283 1.00000
  Cl7 Cl 0.84422 0.98167 0.61292 1.00000
  Cl8 Cl 0.15578 0.01833 0.38708 1.00000
  O1 O 0.74943 0.64063 0.75008 1.00000
  O2 O 0.25057 0.35937 0.24992 1.00000
  O3 O 0.24945 0.85940 0.74997 1.00000
  O4 O 0.75055 0.14060 0.25003 1.00000
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