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CsHg2GeS4

Alexandria ALEX

Alex-ID: agm078387553 · Space group: I222 (#23)

Basic Information

Formula
CsHg2GeS4
Alex-ID
agm078387553
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
237.81
ų
Cell a
6.8510
Å
Cell b
6.8510
Å
Cell c
6.8510
Å
α angle
120.95
°
β angle
110.12
°
γ angle
98.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg2GeS4
Cs
1.00 · 12.5%
Hg
2.00 · 25.0%
Ge
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.7259
eV/atom
Corrected total energy
-28.5126
eV
Raw total energy
-25.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

Cs2Hg3(GeS4)2 Hg

Computed at

2025-01-10 08:15:13

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: agm078387553).

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 agm078387553
data_agm078387553
_cell_length_a     6.85095
_cell_length_b     6.85095
_cell_length_c     6.85095
_cell_angle_alpha  120.94517
_cell_angle_beta   110.12448
_cell_angle_gamma  98.14748
_cell_volume       237.81254
_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 0.00000 0.50000 1.00000
  Hg1 Hg 0.20551 0.20551 0.00000 1.00000
  Hg2 Hg 0.79449 0.79449 1.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  S1 S 0.02805 0.54510 0.86012 1.00000
  S2 S 0.68498 0.16793 0.13988 1.00000
  S3 S 0.97195 0.83207 0.51705 1.00000
  S4 S 0.31502 0.45490 0.48295 1.00000
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