Navigation

HEAS Data Platform · Materials Science Database

CsHg

Alexandria ALEX

Alex-ID: agm002145667 · Space group: P-1 (#2)

Basic Information

Formula
CsHg
Alex-ID
agm002145667
Elements
2
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.53
ų
Cell a
7.4359
Å
Cell b
7.7059
Å
Cell c
7.7892
Å
α angle
107.64
°
β angle
103.95
°
γ angle
92.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg
Cs
4.00 · 50.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.2074
eV/atom
Corrected total energy
-6.5288
eV
Raw total energy
-6.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
4.9333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_364_spg2

Decomposition

CsHg

Computed at

2018-05-28 15:55:02

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: agm002145667).

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 agm002145667
data_agm002145667
_cell_length_a     7.43590
_cell_length_b     7.70589
_cell_length_c     7.78915
_cell_angle_alpha  107.64420
_cell_angle_beta   103.95100
_cell_angle_gamma  92.45183
_cell_volume       409.52636
_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 0.30943 0.21459 0.87051 1.00000
  Cs2 Cs 0.69057 0.78541 0.12949 1.00000
  Cs3 Cs 0.75619 0.34012 0.55157 1.00000
  Cs4 Cs 0.24381 0.65988 0.44843 1.00000
  Hg1 Hg 0.13819 0.75227 0.94772 1.00000
  Hg2 Hg 0.86181 0.24773 0.05228 1.00000
  Hg3 Hg 0.81494 0.89248 0.70489 1.00000
  Hg4 Hg 0.18506 0.10752 0.29511 1.00000
Get direct link