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Ho2Rh4Pb3

Alexandria ALEX

Alex-ID: agm005662276 · Space group: Cmce (#64)

Basic Information

Formula
Ho2Rh4Pb3
Alex-ID
agm005662276
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
378.82
ų
Cell a
6.1076
Å
Cell b
7.0883
Å
Cell c
9.2678
Å
α angle
90.00
°
β angle
109.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Rh4Pb3
Ho
4.00 · 22.2%
Rh
8.00 · 44.4%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.4281
eV/atom
Corrected total energy
-107.0811
eV
Raw total energy
-107.0811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
10.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

HoRh2Pb RhPb4 HoRhPb

Computed at

2023-06-28 02:09:37.875692

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: agm005662276).

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 agm005662276
data_agm005662276
_cell_length_a     6.10764
_cell_length_b     7.08827
_cell_length_c     9.26783
_cell_angle_alpha  90.00000
_cell_angle_beta   109.23890
_cell_angle_gamma  90.00000
_cell_volume       378.82076
_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 0.09750 0.58779 0.19501 1.00000
  Ho2 Ho 0.90250 0.41221 0.80499 1.00000
  Ho3 Ho 0.40250 0.08779 0.80499 1.00000
  Ho4 Ho 0.59750 0.91221 0.19501 1.00000
  Rh1 Rh 0.67294 0.75000 0.84589 1.00000
  Rh2 Rh 0.82706 0.25000 0.15411 1.00000
  Rh3 Rh 0.32706 0.25000 0.15411 1.00000
  Rh4 Rh 0.17294 0.75000 0.84589 1.00000
  Rh5 Rh 0.15754 0.95624 0.31507 1.00000
  Rh6 Rh 0.84246 0.04376 0.68493 1.00000
  Rh7 Rh 0.34246 0.45624 0.68493 1.00000
  Rh8 Rh 0.65754 0.54376 0.31507 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.51443 0.75000 0.52885 1.00000
  Pb4 Pb 0.98557 0.25000 0.47115 1.00000
  Pb5 Pb 0.48557 0.25000 0.47115 1.00000
  Pb6 Pb 0.01443 0.75000 0.52885 1.00000
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