Navigation

HEAS Data Platform · Materials Science Database

Cs2HgAu2

Alexandria ALEX

Alex-ID: agm003392151 · Space group: C2/c (#15)

Basic Information

Formula
Cs2HgAu2
Alex-ID
agm003392151
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
384.95
ų
Cell a
6.6983
Å
Cell b
7.0959
Å
Cell c
9.6923
Å
α angle
106.32
°
β angle
90.00
°
γ angle
118.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HgAu2
Cs
4.00 · 40.0%
Hg
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.2722
eV/atom
Corrected total energy
-19.9792
eV
Raw total energy
-19.9792
eV

Electronic Structure

Indirect band gap
0.1949
eV
Direct band gap
0.3265
eV
DOS at Fermi level
0.3501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

CsHgAu CsAu

Computed at

2022-02-19 16:16:27.191428

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: agm003392151).

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 agm003392151
data_agm003392151
_cell_length_a     6.69833
_cell_length_b     7.09592
_cell_length_c     9.69235
_cell_angle_alpha  106.32232
_cell_angle_beta   90.00000
_cell_angle_gamma  118.16318
_cell_volume       384.95385
_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 0.49844 0.29117 0.13990 1.00000
  Cs2 Cs 0.20726 0.70883 0.36010 1.00000
  Cs3 Cs 0.50156 0.70883 0.86010 1.00000
  Cs4 Cs 0.79274 0.29117 0.63990 1.00000
  Hg1 Hg 0.85752 0.00000 0.25000 1.00000
  Hg2 Hg 0.14248 1.00000 0.75000 1.00000
  Au1 Au 0.71435 0.70855 0.52267 1.00000
  Au2 Au 0.00580 0.29145 0.97733 1.00000
  Au3 Au 0.28565 0.29145 0.47733 1.00000
  Au4 Au 0.99420 0.70855 0.02267 1.00000
Get direct link