Navigation

HEAS Data Platform · Materials Science Database

CsHgAs

Alexandria ALEX

Alex-ID: agm073580926 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
CsHgAs
Alex-ID
agm073580926
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
330.15
ų
Cell a
4.6698
Å
Cell b
4.6699
Å
Cell c
17.4777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgAs
Cs
3.00 · 33.3%
Hg
3.00 · 33.3%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3345
eV/atom
Corrected total energy
-20.6111
eV
Raw total energy
-20.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.9934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_34_spg187

Decomposition

Cs5Hg19 Cs2As3 Cs4HgAs2

Computed at

2025-03-25 04:32:04

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: agm073580926).

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 agm073580926
data_agm073580926
_cell_length_a     4.66982
_cell_length_b     4.66993
_cell_length_c     17.47772
_cell_angle_alpha  90.00223
_cell_angle_beta   89.99836
_cell_angle_gamma  60.01946
_cell_volume       330.14964
_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 0.33280 0.77790 0.84562 1.00000
  Cs2 Cs 0.33411 0.77773 0.51253 1.00000
  Cs3 Cs 0.33304 0.77739 0.17906 1.00000
  Hg1 Hg 0.66582 0.11161 0.01219 1.00000
  Hg2 Hg 0.00003 0.44432 0.67904 1.00000
  Hg3 Hg 0.66751 0.11089 0.34599 1.00000
  As1 As 0.66669 0.11101 0.67926 1.00000
  As2 As 0.00083 0.44422 0.34607 1.00000
  As3 As 0.99917 0.44492 0.01234 1.00000
Get direct link