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Y3Hg2Ru

Alexandria ALEX

Alex-ID: agm005707954 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Hg2Ru
Alex-ID
agm005707954
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.75
ų
Cell a
5.0929
Å
Cell b
7.9980
Å
Cell c
7.4021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Hg2Ru
Y
6.00 · 50.0%
Hg
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.4444
eV/atom
Corrected total energy
-64.1067
eV
Raw total energy
-64.1067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.7249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Y6Hg5Ru Y2HgRu

Computed at

2023-08-29 23:25:18.242123

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: agm005707954).

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 agm005707954
data_agm005707954
_cell_length_a     5.09292
_cell_length_b     7.99800
_cell_length_c     7.40208
_cell_angle_alpha  90.00018
_cell_angle_beta   90.00060
_cell_angle_gamma  71.39061
_cell_volume       285.74617
_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 0.82669 0.34710 0.77360 1.00000
  Y2 Y 0.50000 1.00000 0.23446 1.00000
  Y3 Y 0.17331 0.65290 0.22640 1.00000
  Y4 Y 0.82667 0.34710 0.22640 1.00000
  Y5 Y 0.17333 0.65290 0.77360 1.00000
  Y6 Y 0.50000 0.00000 0.76554 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33537 0.33089 0.50000 1.00000
  Hg4 Hg 0.66463 0.66911 0.50000 1.00000
  Ru1 Ru 0.33401 0.33162 0.00000 1.00000
  Ru2 Ru 0.66599 0.66838 1.00000 1.00000
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