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Cs2ZrGe2O7

Alexandria ALEX

Alex-ID: agm033744489 · Space group: R-3m (#166)

Basic Information

Formula
Cs2ZrGe2O7
Alex-ID
agm033744489
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.34
ų
Cell a
7.7053
Å
Cell b
7.7053
Å
Cell c
7.7053
Å
α angle
45.28
°
β angle
45.28
°
γ angle
45.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrGe2O7
Cs
2.00 · 16.7%
Zr
1.00 · 8.3%
Ge
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-2.5698
eV/atom
Corrected total energy
-85.0403
eV
Raw total energy
-80.1243
eV

Electronic Structure

Indirect band gap
3.7279
eV
Direct band gap
3.7279
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_389_spg160

Decomposition

Cs2GeO3 Cs2Zr(GeO3)3 ZrO2

Computed at

2025-03-12 10:16:57

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: agm033744489).

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 agm033744489
data_agm033744489
_cell_length_a     7.70534
_cell_length_b     7.70534
_cell_length_c     7.70534
_cell_angle_alpha  45.27800
_cell_angle_beta   45.27800
_cell_angle_gamma  45.27800
_cell_volume       210.34085
_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
  Cs1 Cs 0.28745 0.28745 0.28745 1.00000
  Cs2 Cs 0.71255 0.71255 0.71255 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.08657 0.08657 0.08657 1.00000
  Ge2 Ge 0.91343 0.91343 0.91343 1.00000
  O1 O 0.77530 0.27280 0.27280 1.00000
  O2 O 0.27280 0.27280 0.77530 1.00000
  O3 O 0.27280 0.77530 0.27280 1.00000
  O4 O 0.72720 0.22470 0.72720 1.00000
  O5 O 0.22470 0.72720 0.72720 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.72720 0.72720 0.22470 1.00000
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