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Ho8Pb6Se

Alexandria ALEX

Alex-ID: agm071584064 · Space group: R-3 (#148)

Basic Information

Formula
Ho8Pb6Se
Alex-ID
agm071584064
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
452.22
ų
Cell a
8.1256
Å
Cell b
8.1256
Å
Cell c
8.1256
Å
α angle
69.17
°
β angle
69.17
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Pb6Se
Ho
8.00 · 53.3%
Pb
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-0.5800
eV/atom
Corrected total energy
-71.0686
eV
Raw total energy
-71.0686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

HoPb Ho5Pb3Se

Computed at

2024-10-07 07:22:57.864592

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: agm071584064).

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 agm071584064
data_agm071584064
_cell_length_a     8.12564
_cell_length_b     8.12564
_cell_length_c     8.12564
_cell_angle_alpha  69.16564
_cell_angle_beta   69.16564
_cell_angle_gamma  69.16564
_cell_volume       452.22094
_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 0.33039 0.33039 0.33039 1.00000
  Ho2 Ho 0.66961 0.66961 0.66961 1.00000
  Ho3 Ho 0.82952 0.08931 0.34402 1.00000
  Ho4 Ho 0.34402 0.82952 0.08931 1.00000
  Ho5 Ho 0.08931 0.34402 0.82952 1.00000
  Ho6 Ho 0.17048 0.91069 0.65598 1.00000
  Ho7 Ho 0.65598 0.17048 0.91069 1.00000
  Ho8 Ho 0.91069 0.65598 0.17048 1.00000
  Pb1 Pb 0.08600 0.68360 0.46999 1.00000
  Pb2 Pb 0.46999 0.08600 0.68360 1.00000
  Pb3 Pb 0.68360 0.46999 0.08600 1.00000
  Pb4 Pb 0.91400 0.31640 0.53001 1.00000
  Pb5 Pb 0.53001 0.91400 0.31640 1.00000
  Pb6 Pb 0.31640 0.53001 0.91400 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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