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Ho6Hg3Ru2Rh

Alexandria ALEX

Alex-ID: agm044401267 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Hg3Ru2Rh
Alex-ID
agm044401267
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.31
ų
Cell a
7.7295
Å
Cell b
7.7295
Å
Cell c
8.9841
Å
α angle
58.85
°
β angle
58.85
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Hg3Ru2Rh
Ho
6.00 · 50.0%
Hg
3.00 · 25.0%
Ru
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.5489
eV/atom
Corrected total energy
-61.0434
eV
Raw total energy
-61.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ho2HgRh Ho2HgRu

Computed at

2024-11-08 20:06:16.447719

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: agm044401267).

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 agm044401267
data_agm044401267
_cell_length_a     7.72954
_cell_length_b     7.72954
_cell_length_c     8.98414
_cell_angle_alpha  58.85343
_cell_angle_beta   58.85343
_cell_angle_gamma  36.92569
_cell_volume       270.31392
_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
  Ho1 Ho 0.90589 0.90589 0.78021 1.00000
  Ho2 Ho 0.75930 0.75930 0.21930 1.00000
  Ho3 Ho 0.09411 0.09411 0.21979 1.00000
  Ho4 Ho 0.57337 0.57337 0.77969 1.00000
  Ho5 Ho 0.24070 0.24070 0.78070 1.00000
  Ho6 Ho 0.42663 0.42663 0.22031 1.00000
  Hg1 Hg 0.16678 0.16678 0.49983 1.00000
  Hg2 Hg 0.83322 0.83322 0.50017 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.33336 0.33336 0.00067 1.00000
  Ru2 Ru 0.66664 0.66664 0.99933 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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