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Y6Hg3RuRh2

Alexandria ALEX

Alex-ID: agm045454073 · Space group: Cmmm (#65)

Basic Information

Formula
Y6Hg3RuRh2
Alex-ID
agm045454073
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.65
ų
Cell a
7.8847
Å
Cell b
7.8847
Å
Cell c
7.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Hg3RuRh2
Y
6.00 · 50.0%
Hg
3.00 · 25.0%
Ru
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.5899
eV/atom
Corrected total energy
-70.9191
eV
Raw total energy
-70.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.9042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Y8Hg4Ru3Rh Y8Hg4RuRh3

Computed at

2025-01-07 05:38:00

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: agm045454073).

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 agm045454073
data_agm045454073
_cell_length_a     7.88473
_cell_length_b     7.88473
_cell_length_c     7.43623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24320
_cell_volume       276.65097
_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 0.83447 0.16553 0.72332 1.00000
  Y2 Y 0.50000 0.50000 0.27737 1.00000
  Y3 Y 0.16553 0.83447 0.27668 1.00000
  Y4 Y 0.16553 0.83447 0.72332 1.00000
  Y5 Y 0.50000 0.50000 0.72263 1.00000
  Y6 Y 0.83447 0.16553 0.27668 1.00000
  Hg1 Hg 0.33317 0.66683 0.00000 1.00000
  Hg2 Hg 0.66683 0.33317 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66668 0.33332 0.50000 1.00000
  Rh2 Rh 0.33332 0.66668 0.50000 1.00000
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