Navigation

HEAS Data Platform · Materials Science Database

Cs(HgSe)3

Alexandria ALEX

Alex-ID: agm003548596 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs(HgSe)3
Alex-ID
agm003548596
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
507.23
ų
Cell a
8.1559
Å
Cell b
8.1559
Å
Cell c
9.9851
Å
α angle
65.90
°
β angle
65.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(HgSe)3
Cs
2.00 · 14.3%
Hg
6.00 · 42.9%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-29.5667
eV
Raw total energy
-29.5667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
2.9290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_406_spg148

Decomposition

Cs2Hg3Se4 HgSe Hg

Computed at

2022-04-25 21:52:11.108945

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: agm003548596).

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 agm003548596
data_agm003548596
_cell_length_a     8.15587
_cell_length_b     8.15587
_cell_length_c     9.98509
_cell_angle_alpha  65.89547
_cell_angle_beta   65.89547
_cell_angle_gamma  60.00000
_cell_volume       507.22924
_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 0.33344 0.33344 0.99967 1.00000
  Cs2 Cs 0.66656 0.66656 0.00033 1.00000
  Hg1 Hg 0.43730 0.79255 0.64836 1.00000
  Hg2 Hg 0.79255 0.12179 0.64836 1.00000
  Hg3 Hg 0.12179 0.43730 0.64836 1.00000
  Hg4 Hg 0.87821 0.56270 0.35164 1.00000
  Hg5 Hg 0.20745 0.87821 0.35164 1.00000
  Hg6 Hg 0.56270 0.20745 0.35164 1.00000
  Se1 Se 0.23903 0.55814 0.29914 1.00000
  Se2 Se 0.90369 0.23903 0.29914 1.00000
  Se3 Se 0.55814 0.90369 0.29914 1.00000
  Se4 Se 0.44186 0.09631 0.70086 1.00000
  Se5 Se 0.09631 0.76097 0.70086 1.00000
  Se6 Se 0.76097 0.44186 0.70086 1.00000
Get direct link