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Cs2GeB4O9

Alexandria ALEX

Alex-ID: agm003220101 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Cs2GeB4O9
Alex-ID
agm003220101
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
242.19
ų
Cell a
6.9785
Å
Cell b
6.9785
Å
Cell c
6.8388
Å
α angle
62.03
°
β angle
62.03
°
γ angle
93.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2GeB4O9
Cs
2.00 · 12.5%
Ge
1.00 · 6.3%
B
4.00 · 25.0%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6652
eV/atom
Corrected total energy
-120.3064
eV
Raw total energy
-113.9858
eV

Electronic Structure

Indirect band gap
4.1425
eV
Direct band gap
4.1425
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0636
μB

Additional Information

Prototype ID

AB2C4D9_8_spg5

Decomposition

Cs2GeB4O9

Computed at

2021-12-15 10:48:15.069259

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: agm003220101).

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 agm003220101
data_agm003220101
_cell_length_a     6.97846
_cell_length_b     6.97846
_cell_length_c     6.83883
_cell_angle_alpha  62.02765
_cell_angle_beta   62.02766
_cell_angle_gamma  93.55983
_cell_volume       242.18837
_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 0.73962 0.26038 0.00000 1.00000
  Cs2 Cs 0.01899 0.98101 0.50000 1.00000
  Ge1 Ge 0.25491 0.74509 0.00000 1.00000
  B1 B 0.33590 0.22827 0.79827 1.00000
  B2 B 0.77173 0.66410 0.20173 1.00000
  B3 B 0.35172 0.52028 0.39846 1.00000
  B4 B 0.47972 0.64828 0.60154 1.00000
  O1 O 0.40820 0.39923 0.82237 1.00000
  O2 O 0.60077 0.59180 0.17763 1.00000
  O3 O 0.27903 0.26645 0.61994 1.00000
  O4 O 0.73355 0.72097 0.38006 1.00000
  O5 O 0.32138 0.00918 0.97674 1.00000
  O6 O 0.99082 0.67862 0.02326 1.00000
  O7 O 0.19946 0.51873 0.30579 1.00000
  O8 O 0.48127 0.80054 0.69421 1.00000
  O9 O 0.33470 0.66530 0.50000 1.00000
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