Navigation

HEAS Data Platform · Materials Science Database

Cs2Ho(HgS2)2

Alexandria ALEX

Alex-ID: agm004563992 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ho(HgS2)2
Alex-ID
agm004563992
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.16
ų
Cell a
4.0798
Å
Cell b
8.5848
Å
Cell c
8.5082
Å
α angle
111.87
°
β angle
103.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ho(HgS2)2
Cs
2.00 · 22.2%
Ho
1.00 · 11.1%
Hg
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-1.2760
eV/atom
Corrected total energy
-35.0070
eV
Raw total energy
-32.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_276_spg12

Decomposition

CsHo3S5 Cs2HgS2 Cs2Hg3S4 Hg

Computed at

2022-06-19 21:17:59.772264

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: agm004563992).

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 agm004563992
data_agm004563992
_cell_length_a     4.07982
_cell_length_b     8.58477
_cell_length_c     8.50819
_cell_angle_alpha  111.86989
_cell_angle_beta   103.87228
_cell_angle_gamma  90.00000
_cell_volume       267.15945
_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 0.12713 0.56306 0.25427 1.00000
  Cs2 Cs 0.87287 0.43694 0.74573 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.68813 0.02124 0.37626 1.00000
  Hg2 Hg 0.31187 0.97876 0.62374 1.00000
  S1 S 0.17704 0.21052 0.35408 1.00000
  S2 S 0.82296 0.78948 0.64592 1.00000
  S3 S 0.52466 0.79960 0.04931 1.00000
  S4 S 0.47534 0.20040 0.95069 1.00000
Get direct link