Navigation

HEAS Data Platform · Materials Science Database

CsGa(HgS2)2

Alexandria ALEX

Alex-ID: agm004774473 · Space group: I222 (#23)

Basic Information

Formula
CsGa(HgS2)2
Alex-ID
agm004774473
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
246.52
ų
Cell a
6.4597
Å
Cell b
6.9913
Å
Cell c
6.9913
Å
α angle
83.22
°
β angle
62.48
°
γ angle
62.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa(HgS2)2
Cs
1.00 · 12.5%
Ga
1.00 · 12.5%
Hg
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.9120
eV/atom
Corrected total energy
-28.4130
eV
Raw total energy
-25.7592
eV

Electronic Structure

Indirect band gap
1.7813
eV
Direct band gap
1.7813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_682_spg23

Decomposition

CsGaS2 HgS

Computed at

2023-01-30 16:44:17.827223

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: agm004774473).

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 agm004774473
data_agm004774473
_cell_length_a     6.45974
_cell_length_b     6.99131
_cell_length_c     6.99131
_cell_angle_alpha  83.22218
_cell_angle_beta   62.48482
_cell_angle_gamma  62.48482
_cell_volume       246.51918
_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
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.67078 0.32922 1.00000
  Hg2 Hg 0.50000 0.32922 0.67078 1.00000
  S1 S 0.63572 0.51696 0.81359 1.00000
  S2 S 0.36428 0.18641 0.48304 1.00000
  S3 S 0.96627 0.48304 0.18641 1.00000
  S4 S 0.03373 0.81359 0.51696 1.00000
Get direct link