Navigation

HEAS Data Platform · Materials Science Database

Y6Hg3Rh2Au

Alexandria ALEX

Alex-ID: agm044507726 · Space group: C2/m (#12)

Basic Information

Formula
Y6Hg3Rh2Au
Alex-ID
agm044507726
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.78
ų
Cell a
7.9618
Å
Cell b
7.9618
Å
Cell c
8.9879
Å
α angle
57.96
°
β angle
122.04
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Hg3Rh2Au
Y
6.00 · 50.0%
Hg
3.00 · 25.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.6629
eV/atom
Corrected total energy
-65.7965
eV
Raw total energy
-65.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1132_spg8

Decomposition

Y2HgRh YHg YAu

Computed at

2025-03-09 09:44:25

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: agm044507726).

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 agm044507726
data_agm044507726
_cell_length_a     7.96178
_cell_length_b     7.96178
_cell_length_c     8.98791
_cell_angle_alpha  57.96384
_cell_angle_beta   122.03616
_cell_angle_gamma  143.07180
_cell_volume       283.77585
_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
  Y1 Y 0.42271 0.57729 0.76858 1.00000
  Y2 Y 0.24561 0.75439 0.22557 1.00000
  Y3 Y 0.57729 0.42271 0.23142 1.00000
  Y4 Y 0.09497 0.90503 0.77318 1.00000
  Y5 Y 0.75439 0.24561 0.77443 1.00000
  Y6 Y 0.90503 0.09497 0.22682 1.00000
  Hg1 Hg 0.16692 0.83308 0.49777 1.00000
  Hg2 Hg 0.83308 0.16692 0.50223 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33264 0.66736 0.99793 1.00000
  Rh2 Rh 0.66736 0.33264 0.00207 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link