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Co2Ge3O8

Alexandria ALEX

Alex-ID: agm005644808 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ge3O8
Alex-ID
agm005644808
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.14
ų
Cell a
4.9790
Å
Cell b
5.7504
Å
Cell c
5.7504
Å
α angle
60.62
°
β angle
81.10
°
γ angle
81.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ge3O8
Co
2.00 · 15.4%
Ge
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.8487
eV/atom
Corrected total energy
-91.7982
eV
Raw total energy
-82.4319
eV

Electronic Structure

Indirect band gap
1.7977
eV
Direct band gap
1.8141
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9245
μB

Additional Information

Prototype ID

A2B3C8_40_spg12

Decomposition

Co2GeO4 GeO2

Computed at

2023-06-16 03:19:29.072421

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: agm005644808).

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 agm005644808
data_agm005644808
_cell_length_a     4.97897
_cell_length_b     5.75043
_cell_length_c     5.75043
_cell_angle_alpha  60.61817
_cell_angle_beta   81.10186
_cell_angle_gamma  81.10185
_cell_volume       141.14249
_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
  Co1 Co 0.41984 0.70618 0.70618 1.00000
  Co2 Co 0.58016 0.29382 0.29382 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.74174 0.25826 1.00000
  Ge3 Ge 1.00000 0.25826 0.74174 1.00000
  O1 O 0.89031 0.39603 0.39603 1.00000
  O2 O 0.10969 0.60397 0.60397 1.00000
  O3 O 0.86145 0.90091 0.90091 1.00000
  O4 O 0.13855 0.09909 0.09909 1.00000
  O5 O 0.63838 0.33965 0.88996 1.00000
  O6 O 0.63838 0.88996 0.33965 1.00000
  O7 O 0.36162 0.11004 0.66035 1.00000
  O8 O 0.36162 0.66035 0.11004 1.00000
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