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CdGeO3

Alexandria ALEX

Alex-ID: agm005229259 · Space group: Ima2 (#46)

Basic Information

Formula
CdGeO3
Alex-ID
agm005229259
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
130.35
ų
Cell a
7.3932
Å
Cell b
7.3932
Å
Cell c
3.3611
Å
α angle
76.93
°
β angle
76.93
°
γ angle
125.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGeO3
Cd
2.00 · 20.0%
Ge
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6327
eV/atom
Formation energy
-1.2371
eV/atom
Corrected total energy
-53.2026
eV
Raw total energy
-48.9888
eV

Electronic Structure

Indirect band gap
0.6133
eV
Direct band gap
0.6133
eV
DOS at Fermi level
-0.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7188_spg46

Decomposition

Cd2Ge3O8 Cd2GeO4

Computed at

2023-04-21 08:49:57.848233

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: agm005229259).

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 agm005229259
data_agm005229259
_cell_length_a     7.39322
_cell_length_b     7.39322
_cell_length_c     3.36108
_cell_angle_alpha  76.93018
_cell_angle_beta   76.93018
_cell_angle_gamma  125.37189
_cell_volume       130.34908
_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
  Cd1 Cd 0.68462 0.01296 0.02338 1.00000
  Cd2 Cd 0.01296 0.68462 0.52338 1.00000
  Ge1 Ge 0.45403 0.26952 0.51243 1.00000
  Ge2 Ge 0.26952 0.45403 0.01243 1.00000
  O1 O 0.65176 0.69546 0.70325 1.00000
  O2 O 0.69546 0.65176 0.20325 1.00000
  O3 O 0.25442 0.93607 0.77798 1.00000
  O4 O 0.93607 0.25442 0.27798 1.00000
  O5 O 0.62238 0.30078 0.91295 1.00000
  O6 O 0.30078 0.62238 0.41295 1.00000
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