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Ho12Pd6Pb

Alexandria ALEX

Alex-ID: agm006131007 · Space group: Im-3 (#204)

Basic Information

Formula
Ho12Pd6Pb
Alex-ID
agm006131007
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
490.86
ų
Cell a
8.6072
Å
Cell b
8.6072
Å
Cell c
8.6072
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Pd6Pb
Ho
12.00 · 63.2%
Pd
6.00 · 31.6%
Pb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.6380
eV/atom
Corrected total energy
-101.9293
eV
Raw total energy
-101.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
18.5736
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ho2Pd HoPd Ho5Pb3

Computed at

2023-08-26 05:14:57.294913

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: agm006131007).

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 agm006131007
data_agm006131007
_cell_length_a     8.60716
_cell_length_b     8.60716
_cell_length_c     8.60716
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       490.85934
_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 0.29816 0.11363 0.81547 1.00000
  Ho2 Ho 0.29816 0.48269 0.18453 1.00000
  Ho3 Ho 0.70184 0.51731 0.81547 1.00000
  Ho4 Ho 0.70184 0.88637 0.18453 1.00000
  Ho5 Ho 0.11363 0.81547 0.29816 1.00000
  Ho6 Ho 0.48269 0.18453 0.29816 1.00000
  Ho7 Ho 0.51731 0.81547 0.70184 1.00000
  Ho8 Ho 0.88637 0.18453 0.70184 1.00000
  Ho9 Ho 0.81547 0.29816 0.11363 1.00000
  Ho10 Ho 0.18453 0.29816 0.48269 1.00000
  Ho11 Ho 0.81547 0.70184 0.51731 1.00000
  Ho12 Ho 0.18453 0.70184 0.88637 1.00000
  Pd1 Pd 0.36321 0.50000 0.86321 1.00000
  Pd2 Pd 0.63679 0.50000 0.13679 1.00000
  Pd3 Pd 0.50000 0.86321 0.36321 1.00000
  Pd4 Pd 0.50000 0.13679 0.63679 1.00000
  Pd5 Pd 0.86321 0.36321 0.50000 1.00000
  Pd6 Pd 0.13679 0.63679 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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