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Cu3GeO6

Alexandria ALEX

Alex-ID: agm003570549 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cu3GeO6
Alex-ID
agm003570549
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
207.36
ų
Cell a
5.9190
Å
Cell b
5.9190
Å
Cell c
5.9190
Å
α angle
89.74
°
β angle
89.74
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3GeO6
Cu
6.00 · 30.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.1196
eV/atom
Corrected total energy
-116.0840
eV
Raw total energy
-107.6565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.6897
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Cu5O6 CuO5 GeO2

Computed at

2022-03-30 12:43:06.134252

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: agm003570549).

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 agm003570549
data_agm003570549
_cell_length_a     5.91898
_cell_length_b     5.91898
_cell_length_c     5.91898
_cell_angle_alpha  89.74067
_cell_angle_beta   89.74067
_cell_angle_gamma  89.74067
_cell_volume       207.36098
_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
  Cu1 Cu 0.44568 0.91935 0.75316 1.00000
  Cu2 Cu 0.91935 0.75316 0.44568 1.00000
  Cu3 Cu 0.24684 0.55432 0.08065 1.00000
  Cu4 Cu 0.75316 0.44568 0.91935 1.00000
  Cu5 Cu 0.08065 0.24684 0.55432 1.00000
  Cu6 Cu 0.55432 0.08065 0.24684 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30833 0.92432 0.06121 1.00000
  O2 O 0.07568 0.93879 0.69167 1.00000
  O3 O 0.58565 0.80989 0.46337 1.00000
  O4 O 0.93879 0.69167 0.07568 1.00000
  O5 O 0.46337 0.58565 0.80989 1.00000
  O6 O 0.19011 0.53663 0.41435 1.00000
  O7 O 0.80989 0.46337 0.58565 1.00000
  O8 O 0.53663 0.41435 0.19011 1.00000
  O9 O 0.06121 0.30833 0.92432 1.00000
  O10 O 0.41435 0.19011 0.53663 1.00000
  O11 O 0.92432 0.06121 0.30833 1.00000
  O12 O 0.69167 0.07568 0.93879 1.00000
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