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HoRu2

Alexandria ALEX

Alex-ID: agm002180972 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HoRu2
Alex-ID
agm002180972
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
213.34
ų
Cell a
5.2445
Å
Cell b
5.2443
Å
Cell c
8.9569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoRu2
Ru
8.00 · 66.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-96.6453
eV
Raw total energy
-96.6453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.3065
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_2814_spg194

Decomposition

HoRu2

Computed at

2023-03-29 17:35:32.358080

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: agm002180972).

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 agm002180972
data_agm002180972
_cell_length_a     5.24452
_cell_length_b     5.24432
_cell_length_c     8.95689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00127
_cell_volume       213.34227
_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
  Ru1 Ru 0.82938 0.17064 0.25000 1.00000
  Ru2 Ru 0.82935 0.65871 0.25000 1.00000
  Ru3 Ru 0.65873 0.82936 0.75000 1.00000
  Ru4 Ru 0.17062 0.82936 0.75000 1.00000
  Ru5 Ru 0.34127 0.17064 0.25000 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Ru7 Ru 0.17065 0.34129 0.75000 1.00000
  Ru8 Ru 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.66667 0.33333 0.56702 1.00000
  Ho2 Ho 0.33333 0.66667 0.43298 1.00000
  Ho3 Ho 0.33333 0.66667 0.06702 1.00000
  Ho4 Ho 0.66667 0.33333 0.93298 1.00000
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