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Zr(GeO2)2

Alexandria ALEX

Alex-ID: agm096782801 · Space group: Pm (#6)

Basic Information

Formula
Zr(GeO2)2
Alex-ID
agm096782801
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
121.03
ų
Cell a
3.2298
Å
Cell b
4.9155
Å
Cell c
7.6296
Å
α angle
92.26
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(GeO2)2
Zr
1.00 · 14.3%
Ge
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-2.3917
eV/atom
Corrected total energy
-54.3576
eV
Raw total energy
-51.5484
eV

Electronic Structure

Indirect band gap
2.1712
eV
Direct band gap
2.2618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6206_spg25

Decomposition

ZrGeO4 Ge

Computed at

2025-04-11 10:57:28

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: agm096782801).

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 agm096782801
data_agm096782801
_cell_length_a     3.22981
_cell_length_b     4.91549
_cell_length_c     7.62956
_cell_angle_alpha  92.25571
_cell_angle_beta   90.02812
_cell_angle_gamma  89.99954
_cell_volume       121.03393
_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
  Zr1 Zr 0.92854 0.01462 0.48068 1.00000
  Ge1 Ge 0.42898 0.02838 0.83715 1.00000
  Ge2 Ge 0.42819 0.49861 0.18561 1.00000
  O1 O 0.42840 0.22902 0.36159 1.00000
  O2 O 0.92834 0.69034 0.28935 1.00000
  O3 O 0.92885 0.20865 0.74018 1.00000
  O4 O 0.42869 0.83037 0.60545 1.00000
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