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Ho3Al2Pd7

Alexandria ALEX

Alex-ID: agm024398784 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Al2Pd7
Alex-ID
agm024398784
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.77
ų
Cell a
8.9392
Å
Cell b
8.9392
Å
Cell c
8.9392
Å
α angle
35.91
°
β angle
35.91
°
γ angle
35.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al2Pd7
Ho
3.00 · 25.0%
Al
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.8541
eV/atom
Corrected total energy
-67.8252
eV
Raw total energy
-67.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ho3Pd4 HoAl2Pd5 HoAlPd2

Computed at

2025-05-15 09:27:32

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: agm024398784).

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 agm024398784
data_agm024398784
_cell_length_a     8.93918
_cell_length_b     8.93918
_cell_length_c     8.93918
_cell_angle_alpha  35.91222
_cell_angle_beta   35.91222
_cell_angle_gamma  35.91222
_cell_volume       219.77265
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.13957 0.13957 0.13957 1.00000
  Ho3 Ho 0.86043 0.86043 0.86043 1.00000
  Al1 Al 0.33331 0.33331 0.33331 1.00000
  Al2 Al 0.66669 0.66669 0.66669 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.07694 0.57979 0.57979 1.00000
  Pd3 Pd 0.57979 0.57979 0.07694 1.00000
  Pd4 Pd 0.57979 0.07694 0.57979 1.00000
  Pd5 Pd 0.92306 0.42021 0.42021 1.00000
  Pd6 Pd 0.42021 0.92306 0.42021 1.00000
  Pd7 Pd 0.42021 0.42021 0.92306 1.00000
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