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CsSi2Ge2O7

Alexandria ALEX

Alex-ID: agm004589152 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CsSi2Ge2O7
Alex-ID
agm004589152
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.66
ų
Cell a
5.4446
Å
Cell b
5.4446
Å
Cell c
9.0424
Å
α angle
72.48
°
β angle
72.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSi2Ge2O7
Cs
1.00 · 8.3%
Si
2.00 · 16.7%
Ge
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-2.5175
eV/atom
Corrected total energy
-85.8549
eV
Raw total energy
-80.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1025
eV
DOS at Fermi level
2.0568
Total magnetisation
1.0270
μB

Additional Information

Prototype ID

AB2C2D7_206_spg166

Decomposition

Cs2Ge7O15 Cs6Ge10O23 Cs2Si6GeO15 Ge

Computed at

2022-06-26 03:12:38.592377

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: agm004589152).

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 agm004589152
data_agm004589152
_cell_length_a     5.44458
_cell_length_b     5.44458
_cell_length_c     9.04235
_cell_angle_alpha  72.47874
_cell_angle_beta   72.47874
_cell_angle_gamma  60.00000
_cell_volume       217.65654
_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
  Si1 Si 0.93570 0.93570 0.19290 1.00000
  Si2 Si 0.06430 0.06430 0.80710 1.00000
  Ge1 Ge 0.71764 0.71764 0.84707 1.00000
  Ge2 Ge 0.28236 0.28236 0.15293 1.00000
  O1 O 0.07999 0.07186 0.26078 1.00000
  O2 O 0.58736 0.07999 0.26078 1.00000
  O3 O 0.07186 0.58736 0.26078 1.00000
  O4 O 0.41264 0.92814 0.73922 1.00000
  O5 O 0.92001 0.41264 0.73922 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.92814 0.92001 0.73922 1.00000
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