Navigation

HEAS Data Platform · Materials Science Database

HgRh3(AuS3)2

Alexandria ALEX

Alex-ID: agm050609306 · Space group: C2/m (#12)

Basic Information

Formula
HgRh3(AuS3)2
Alex-ID
agm050609306
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.69
ų
Cell a
7.4020
Å
Cell b
7.4020
Å
Cell c
10.9576
Å
α angle
58.46
°
β angle
121.54
°
γ angle
151.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgRh3(AuS3)2
Hg
1.00 · 8.3%
Rh
3.00 · 25.0%
Au
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.6593
eV/atom
Corrected total energy
-61.6465
eV
Raw total energy
-57.6658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_286_spg12

Decomposition

Hg(RhS2)2 RhAuS2 Hg

Computed at

2024-11-27 05:34:40.241652

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: agm050609306).

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 agm050609306
data_agm050609306
_cell_length_a     7.40195
_cell_length_b     7.40195
_cell_length_c     10.95757
_cell_angle_alpha  58.45726
_cell_angle_beta   121.54274
_cell_angle_gamma  151.69456
_cell_volume       239.68687
_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
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.83234 0.16766 0.67018 1.00000
  Rh3 Rh 0.16766 0.83234 0.32982 1.00000
  Au1 Au 0.83125 0.16875 0.15888 1.00000
  Au2 Au 0.16875 0.83125 0.84112 1.00000
  S1 S 0.34849 0.65151 0.54227 1.00000
  S2 S 0.68774 0.31226 0.20139 1.00000
  S3 S 0.65151 0.34849 0.45773 1.00000
  S4 S 0.01989 0.98011 0.87347 1.00000
  S5 S 0.98011 0.01989 0.12653 1.00000
  S6 S 0.31226 0.68774 0.79861 1.00000
Get direct link