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CsHg2GeSe4

Alexandria ALEX

Alex-ID: agm004773383 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
CsHg2GeSe4
Alex-ID
agm004773383
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
265.50
ų
Cell a
7.1147
Å
Cell b
7.0939
Å
Cell c
7.0939
Å
α angle
81.41
°
β angle
59.90
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg2GeSe4
Cs
1.00 · 12.5%
Hg
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.4048
eV/atom
Corrected total energy
-23.3968
eV
Raw total energy
-23.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Cs2GeSe3 HgSe Cs2HgGe3Se8 Hg

Computed at

2022-07-14 08:49:25.669683

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: agm004773383).

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 agm004773383
data_agm004773383
_cell_length_a     7.11466
_cell_length_b     7.09395
_cell_length_c     7.09395
_cell_angle_alpha  81.41442
_cell_angle_beta   59.90338
_cell_angle_gamma  59.90338
_cell_volume       265.49698
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.71066 0.28934 1.00000
  Hg2 Hg 0.50000 0.28934 0.71066 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.63126 0.52884 0.82747 1.00000
  Se2 Se 0.36874 0.17253 0.47116 1.00000
  Se3 Se 0.98756 0.47116 0.17253 1.00000
  Se4 Se 0.01244 0.82747 0.52884 1.00000
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