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ZnGeO3

Alexandria ALEX

Alex-ID: agm003205657 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
ZnGeO3
Alex-ID
agm003205657
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
103.42
ų
Cell a
5.5231
Å
Cell b
5.5231
Å
Cell c
5.5231
Å
α angle
54.35
°
β angle
54.35
°
γ angle
54.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGeO3
Zn
2.00 · 20.0%
Ge
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-1.9655
eV/atom
Corrected total energy
-61.1951
eV
Raw total energy
-56.9813
eV

Electronic Structure

Indirect band gap
2.1326
eV
Direct band gap
2.2710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Zn2GeO4 GeO2

Computed at

2021-12-03 21:53:16.575699

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: agm003205657).

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 agm003205657
data_agm003205657
_cell_length_a     5.52310
_cell_length_b     5.52310
_cell_length_c     5.52310
_cell_angle_alpha  54.34552
_cell_angle_beta   54.34552
_cell_angle_gamma  54.34552
_cell_volume       103.41924
_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
  Zn1 Zn 0.63162 0.63162 0.63162 1.00000
  Zn2 Zn 0.36838 0.36838 0.36838 1.00000
  Ge1 Ge 0.84367 0.84367 0.84367 1.00000
  Ge2 Ge 0.15633 0.15633 0.15633 1.00000
  O1 O 0.56094 0.95362 0.21420 1.00000
  O2 O 0.95362 0.21420 0.56094 1.00000
  O3 O 0.21420 0.56094 0.95362 1.00000
  O4 O 0.43906 0.04638 0.78580 1.00000
  O5 O 0.78580 0.43906 0.04638 1.00000
  O6 O 0.04638 0.78580 0.43906 1.00000
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