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Ho4HgRu

Alexandria ALEX

Alex-ID: agm005803543 · Space group: C2/c (#15)

Basic Information

Formula
Ho4HgRu
Alex-ID
agm005803543
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.47
ų
Cell a
6.2072
Å
Cell b
7.5874
Å
Cell c
7.5874
Å
α angle
111.39
°
β angle
98.72
°
γ angle
98.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4HgRu
Ho
8.00 · 66.7%
Hg
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3738
eV/atom
Corrected total energy
-60.3874
eV
Raw total energy
-60.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
11.2266
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ho5HgRu2 Ho10Hg3Ru

Computed at

2023-07-31 05:06:11.672807

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: agm005803543).

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 agm005803543
data_agm005803543
_cell_length_a     6.20721
_cell_length_b     7.58736
_cell_length_c     7.58736
_cell_angle_alpha  111.38663
_cell_angle_beta   98.71952
_cell_angle_gamma  98.71950
_cell_volume       320.46979
_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 0.90639 0.63437 0.79513 1.00000
  Ho2 Ho 0.04214 0.93438 0.27453 1.00000
  Ho3 Ho 0.59361 0.20487 0.36563 1.00000
  Ho4 Ho 0.45786 0.72547 0.06562 1.00000
  Ho5 Ho 0.54214 0.27453 0.93438 1.00000
  Ho6 Ho 0.40639 0.79513 0.63437 1.00000
  Ho7 Ho 0.95786 0.06562 0.72547 1.00000
  Ho8 Ho 0.09361 0.36563 0.20487 1.00000
  Hg1 Hg 0.75000 0.62686 0.37314 1.00000
  Hg2 Hg 0.25000 0.37314 0.62686 1.00000
  Ru1 Ru 0.25000 0.99898 0.00102 1.00000
  Ru2 Ru 0.75000 0.00102 0.99898 1.00000
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