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Cs2ZrGe2O7

Alexandria ALEX

Alex-ID: agm011534575 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs2ZrGe2O7
Alex-ID
agm011534575
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.38
ų
Cell a
5.9288
Å
Cell b
5.9288
Å
Cell c
13.9464
Å
α angle
77.23
°
β angle
77.23
°
γ angle
59.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ZrGe2O7
Cs
4.00 · 16.7%
Zr
2.00 · 8.3%
Ge
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.5760
eV/atom
Corrected total energy
-170.2307
eV
Raw total energy
-160.3986
eV

Electronic Structure

Indirect band gap
3.8067
eV
Direct band gap
3.8067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_26_spg9

Decomposition

Cs2GeO3 Cs2Zr(GeO3)3 ZrO2

Computed at

2024-04-10 08:53:18.431255

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: agm011534575).

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 agm011534575
data_agm011534575
_cell_length_a     5.92884
_cell_length_b     5.92884
_cell_length_c     13.94636
_cell_angle_alpha  77.22899
_cell_angle_beta   77.22899
_cell_angle_gamma  59.72306
_cell_volume       409.37756
_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 0.62517 0.08070 0.67903 1.00000
  Cs2 Cs 0.91930 0.37483 0.82097 1.00000
  Cs3 Cs 0.37483 0.91930 0.32097 1.00000
  Cs4 Cs 0.08070 0.62517 0.17903 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.77435 0.30828 0.12070 1.00000
  Ge2 Ge 0.30828 0.77435 0.62070 1.00000
  Ge3 Ge 0.22565 0.69172 0.87930 1.00000
  Ge4 Ge 0.69172 0.22565 0.37930 1.00000
  O1 O 0.82511 0.89491 0.43376 1.00000
  O2 O 0.34502 0.40272 0.39157 1.00000
  O3 O 0.40272 0.34502 0.89157 1.00000
  O4 O 0.65498 0.59728 0.60843 1.00000
  O5 O 0.81432 0.18568 0.25000 1.00000
  O6 O 0.18568 0.81432 0.75000 1.00000
  O7 O 0.17067 0.59758 0.59232 1.00000
  O8 O 0.40242 0.82933 0.90768 1.00000
  O9 O 0.10509 0.17489 0.06624 1.00000
  O10 O 0.59758 0.17067 0.09232 1.00000
  O11 O 0.17489 0.10509 0.56624 1.00000
  O12 O 0.89491 0.82511 0.93376 1.00000
  O13 O 0.82933 0.40242 0.40768 1.00000
  O14 O 0.59728 0.65498 0.10843 1.00000
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