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Cs2Ge(BS3)2

Alexandria ALEX

Alex-ID: agm004576604 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ge(BS3)2
Alex-ID
agm004576604
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.61
ų
Cell a
6.2830
Å
Cell b
7.9120
Å
Cell c
8.1839
Å
α angle
113.08
°
β angle
90.00
°
γ angle
113.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ge(BS3)2
Cs
2.00 · 18.2%
Ge
1.00 · 9.1%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2282
eV/atom
Formation energy
-0.8860
eV/atom
Corrected total energy
-54.1957
eV
Raw total energy
-50.2150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
3.8564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_319_spg12

Decomposition

CsBS2 B2S3 Cs2Ge2S5

Computed at

2022-06-25 15:48:40.104764

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: agm004576604).

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 agm004576604
data_agm004576604
_cell_length_a     6.28302
_cell_length_b     7.91205
_cell_length_c     8.18385
_cell_angle_alpha  113.08294
_cell_angle_beta   90.00000
_cell_angle_gamma  113.39413
_cell_volume       337.60535
_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 0.68016 0.36032 0.19823 1.00000
  Cs2 Cs 0.31984 0.63968 0.80177 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  B1 B 0.99296 0.98592 0.68705 1.00000
  B2 B 0.00704 0.01408 0.31295 1.00000
  S1 S 0.86386 0.72772 0.64313 1.00000
  S2 S 0.17606 0.85804 0.26371 1.00000
  S3 S 0.31802 0.14196 0.73629 1.00000
  S4 S 0.82394 0.14196 0.73629 1.00000
  S5 S 0.68198 0.85804 0.26371 1.00000
  S6 S 0.13614 0.27228 0.35687 1.00000
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