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Ho6Ir2Pb

Alexandria ALEX

Alex-ID: agm005806426 · Space group: Immm (#71)

Basic Information

Formula
Ho6Ir2Pb
Alex-ID
agm005806426
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.51
ų
Cell a
8.5200
Å
Cell b
8.5200
Å
Cell c
8.5200
Å
α angle
104.77
°
β angle
110.69
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ir2Pb
Ho
12.00 · 66.7%
Ir
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-109.1299
eV
Raw total energy
-109.1299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
15.0730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ho5IrPb2 Ho7Ir3

Computed at

2023-07-07 10:55:29.682688

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: agm005806426).

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 agm005806426
data_agm005806426
_cell_length_a     8.52001
_cell_length_b     8.52001
_cell_length_c     8.52001
_cell_angle_alpha  104.77374
_cell_angle_beta   110.69412
_cell_angle_gamma  113.05524
_cell_volume       473.50582
_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 0.53089 0.71264 0.81825 1.00000
  Ho2 Ho 0.46911 0.28736 0.18175 1.00000
  Ho3 Ho 0.10562 0.28736 0.81825 1.00000
  Ho4 Ho 0.89438 0.71264 0.18175 1.00000
  Ho5 Ho 0.78925 0.76217 0.55142 1.00000
  Ho6 Ho 0.21075 0.23783 0.44858 1.00000
  Ho7 Ho 0.21075 0.76217 0.97292 1.00000
  Ho8 Ho 0.78925 0.23783 0.02708 1.00000
  Ho9 Ho 0.69014 0.35832 0.66818 1.00000
  Ho10 Ho 0.30986 0.64168 0.33182 1.00000
  Ho11 Ho 0.30986 0.97804 0.66818 1.00000
  Ho12 Ho 0.69014 0.02196 0.33182 1.00000
  Ir1 Ir 0.50000 0.36853 0.86853 1.00000
  Ir2 Ir 0.50000 0.63147 0.13147 1.00000
  Ir3 Ir 0.66357 0.00000 0.66357 1.00000
  Ir4 Ir 0.33643 1.00000 0.33643 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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