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CsGe(SO4)2

Alexandria ALEX

Alex-ID: agm004873554 · Space group: R-3m (#166)

Basic Information

Formula
CsGe(SO4)2
Alex-ID
agm004873554
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.62
ų
Cell a
5.4341
Å
Cell b
5.4345
Å
Cell c
7.7282
Å
α angle
69.40
°
β angle
69.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGe(SO4)2
Cs
1.00 · 8.3%
Ge
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-1.9541
eV/atom
Corrected total energy
-76.8438
eV
Raw total energy
-69.8985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

Ge2(SO4)3 Cs2S2O7 GeO2 SO2

Computed at

2023-01-07 16:26:46.475421

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: agm004873554).

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 agm004873554
data_agm004873554
_cell_length_a     5.43414
_cell_length_b     5.43451
_cell_length_c     7.72823
_cell_angle_alpha  69.39976
_cell_angle_beta   69.41618
_cell_angle_gamma  60.00225
_cell_volume       180.62240
_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 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29184 0.29179 0.12452 1.00000
  S2 S 0.70816 0.70821 0.87548 1.00000
  O1 O 0.88454 0.43314 0.79778 1.00000
  O2 O 0.64025 0.64014 0.07937 1.00000
  O3 O 0.11546 0.56686 0.20222 1.00000
  O4 O 0.35975 0.35986 0.92063 1.00000
  O5 O 0.56698 0.11532 0.20222 1.00000
  O6 O 0.43302 0.88468 0.79778 1.00000
  O7 O 0.11548 0.11532 0.20222 1.00000
  O8 O 0.88452 0.88468 0.79778 1.00000
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