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HoPd7Au4

Alexandria ALEX

Alex-ID: agm006089751 · Space group: P-1 (#2)

Basic Information

Formula
HoPd7Au4
Alex-ID
agm006089751
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.08
ų
Cell a
5.8039
Å
Cell b
4.9541
Å
Cell c
8.6147
Å
α angle
73.06
°
β angle
60.51
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPd7Au4
Ho
1.00 · 8.3%
Pd
7.00 · 58.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-58.2680
eV
Raw total energy
-58.2680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_183_spg2

Decomposition

HoPd4Au3 PdAu Ho(Pd3Au)2

Computed at

2023-08-14 10:45:04.129121

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: agm006089751).

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 agm006089751
data_agm006089751
_cell_length_a     5.80387
_cell_length_b     4.95406
_cell_length_c     8.61468
_cell_angle_alpha  73.05681
_cell_angle_beta   60.51160
_cell_angle_gamma  90.10944
_cell_volume       203.08238
_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
  Pd1 Pd 0.74712 0.50051 0.99972 1.00000
  Pd2 Pd 0.25288 0.49949 0.00028 1.00000
  Pd3 Pd 0.99969 0.33137 0.66984 1.00000
  Pd4 Pd 0.00031 0.66863 0.33016 1.00000
  Pd5 Pd 0.24987 0.82886 0.66870 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.75013 0.17114 0.33130 1.00000
  Au1 Au 0.49246 0.66171 0.33599 1.00000
  Au2 Au 0.50754 0.33829 0.66401 1.00000
  Au3 Au 0.75224 0.83431 0.66953 1.00000
  Au4 Au 0.24776 0.16569 0.33047 1.00000
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