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Ho6IrRu2Rh3

Alexandria ALEX

Alex-ID: agm035805408 · Space group: Immm (#71)

Basic Information

Formula
Ho6IrRu2Rh3
Alex-ID
agm035805408
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
235.64
ų
Cell a
8.3345
Å
Cell b
8.3345
Å
Cell c
4.7986
Å
α angle
73.18
°
β angle
73.18
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6IrRu2Rh3
Ho
6.00 · 50.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7416
eV/atom
Corrected total energy
-85.8373
eV
Raw total energy
-85.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.7926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_530_spg12

Decomposition

Ho3RuRh2 HoRu2 Ho4Ir2Rh Ho2IrRh

Computed at

2024-11-01 04:10:26.593509

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: agm035805408).

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 agm035805408
data_agm035805408
_cell_length_a     8.33453
_cell_length_b     8.33453
_cell_length_c     4.79856
_cell_angle_alpha  73.17913
_cell_angle_beta   73.17913
_cell_angle_gamma  119.94427
_cell_volume       235.64262
_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 0.26345 0.92948 0.73319 1.00000
  Ho2 Ho 0.92948 0.26345 0.73319 1.00000
  Ho3 Ho 0.42872 0.76271 0.23355 1.00000
  Ho4 Ho 0.59523 0.59523 0.73412 1.00000
  Ho5 Ho 0.09701 0.09701 0.23223 1.00000
  Ho6 Ho 0.76271 0.42872 0.23355 1.00000
  Ir1 Ir 0.84611 0.84611 0.98318 1.00000
  Ru1 Ru 0.51226 0.17997 0.98329 1.00000
  Ru2 Ru 0.17997 0.51226 0.98329 1.00000
  Rh1 Rh 0.34606 0.34606 0.48323 1.00000
  Rh2 Rh 0.01365 0.67844 0.48358 1.00000
  Rh3 Rh 0.67844 0.01365 0.48358 1.00000
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