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Ho6Ir3Pd2Rh

Alexandria ALEX

Alex-ID: agm040467975 · Space group: Immm (#71)

Basic Information

Formula
Ho6Ir3Pd2Rh
Alex-ID
agm040467975
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.07
ų
Cell a
8.4146
Å
Cell b
8.4146
Å
Cell c
8.4146
Å
α angle
146.37
°
β angle
131.97
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ir3Pd2Rh
Ho
6.00 · 50.0%
Ir
3.00 · 25.0%
Pd
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.9224
eV/atom
Corrected total energy
-82.8600
eV
Raw total energy
-82.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ho2IrPd Ho4Ir2PdRh

Computed at

2024-11-13 13:19:52.035219

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: agm040467975).

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 agm040467975
data_agm040467975
_cell_length_a     8.41456
_cell_length_b     8.41456
_cell_length_c     8.41456
_cell_angle_alpha  146.37388
_cell_angle_beta   131.97100
_cell_angle_gamma  59.90579
_cell_volume       243.06635
_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 0.41344 0.66516 0.74828 1.00000
  Ho2 Ho 0.08313 0.33484 0.74828 1.00000
  Ho3 Ho 0.58656 0.33484 0.25172 1.00000
  Ho4 Ho 0.75291 0.00000 0.75291 1.00000
  Ho5 Ho 0.24709 0.00000 0.24709 1.00000
  Ho6 Ho 0.91687 0.66516 0.25172 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.16675 0.16675 0.00000 1.00000
  Ir3 Ir 0.83325 0.83325 0.00000 1.00000
  Pd1 Pd 0.66768 0.16768 0.50000 1.00000
  Pd2 Pd 0.33232 0.83232 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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