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Ho6CuHg3Ru2

Alexandria ALEX

Alex-ID: agm044752885 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6CuHg3Ru2
Alex-ID
agm044752885
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.52
ų
Cell a
7.7786
Å
Cell b
7.7786
Å
Cell c
7.5008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6CuHg3Ru2
Ho
6.00 · 50.0%
Cu
1.00 · 8.3%
Hg
3.00 · 25.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-56.5340
eV
Raw total energy
-56.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ho6Hg5Ru Ho8CuHg4Ru3 HoCu

Computed at

2024-11-09 17:33:33.517155

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: agm044752885).

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 agm044752885
data_agm044752885
_cell_length_a     7.77863
_cell_length_b     7.77863
_cell_length_c     7.50078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09749
_cell_volume       272.51668
_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 0.33092 0.66908 0.28012 1.00000
  Ho2 Ho 0.00000 0.00000 0.72179 1.00000
  Ho3 Ho 0.66908 0.33092 0.71988 1.00000
  Ho4 Ho 0.66908 0.33092 0.28012 1.00000
  Ho5 Ho 0.00000 0.00000 0.27821 1.00000
  Ho6 Ho 0.33092 0.66908 0.71988 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.83260 0.16740 0.00000 1.00000
  Hg2 Hg 0.16740 0.83260 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.16512 0.83488 0.50000 1.00000
  Ru2 Ru 0.83488 0.16512 0.50000 1.00000
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