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Ho3Ru2Rh

Alexandria ALEX

Alex-ID: agm035945000 · Space group: Immm (#71)

Basic Information

Formula
Ho3Ru2Rh
Alex-ID
agm035945000
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
233.85
ų
Cell a
8.3010
Å
Cell b
8.3010
Å
Cell c
8.3010
Å
α angle
146.42
°
β angle
131.76
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ru2Rh
Ho
6.00 · 50.0%
Ru
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.5586
eV/atom
Corrected total energy
-85.9802
eV
Raw total energy
-85.9802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.9627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Ho2RuRh HoRu2 Ho4Ru3

Computed at

2024-11-08 20:06:29.419272

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: agm035945000).

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 agm035945000
data_agm035945000
_cell_length_a     8.30097
_cell_length_b     8.30097
_cell_length_c     8.30097
_cell_angle_alpha  146.41600
_cell_angle_beta   131.76137
_cell_angle_gamma  60.05916
_cell_volume       233.84683
_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 0.74787 0.00000 0.74787 1.00000
  Ho2 Ho 0.25213 0.00000 0.25213 1.00000
  Ho3 Ho 0.41670 0.66569 0.75101 1.00000
  Ho4 Ho 0.08532 0.33431 0.75101 1.00000
  Ho5 Ho 0.91468 0.66569 0.24899 1.00000
  Ho6 Ho 0.58330 0.33431 0.24899 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.66715 0.16715 0.50000 1.00000
  Ru4 Ru 0.33285 0.83285 0.50000 1.00000
  Rh1 Rh 0.83287 0.83287 0.00000 1.00000
  Rh2 Rh 0.16713 0.16713 0.00000 1.00000
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