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Ho8Ir3Pb2

Alexandria ALEX

Alex-ID: agm005643270 · Space group: Cmmm (#65)

Basic Information

Formula
Ho8Ir3Pb2
Alex-ID
agm005643270
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
357.46
ų
Cell a
4.8617
Å
Cell b
9.7767
Å
Cell c
8.9670
Å
α angle
123.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Ir3Pb2
Ho
8.00 · 61.5%
Ir
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.5970
eV/atom
Corrected total energy
-78.3883
eV
Raw total energy
-78.3883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Ho5IrPb2 Ho5IrPb3 Ho5Ir3

Computed at

2023-06-15 19:27:27.011495

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: agm005643270).

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 agm005643270
data_agm005643270
_cell_length_a     4.86165
_cell_length_b     9.77668
_cell_length_c     8.96696
_cell_angle_alpha  122.99729
_cell_angle_beta   90.00032
_cell_angle_gamma  89.99999
_cell_volume       357.45804
_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 1.00000 0.60730 0.21481 1.00000
  Ho2 Ho 0.00000 0.39270 0.78519 1.00000
  Ho3 Ho 1.00000 0.11189 0.22341 1.00000
  Ho4 Ho 0.00000 0.88811 0.77659 1.00000
  Ho5 Ho 0.50000 0.64471 0.78039 1.00000
  Ho6 Ho 0.50000 0.13514 0.77975 1.00000
  Ho7 Ho 0.50000 0.86486 0.22025 1.00000
  Ho8 Ho 0.50000 0.35529 0.21961 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25031 0.99978 1.00000
  Ir3 Ir 0.00000 0.74969 0.00022 1.00000
  Pb1 Pb 0.50000 0.25640 0.51277 1.00000
  Pb2 Pb 0.50000 0.74360 0.48723 1.00000
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