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Hf6PdAu3

Alexandria ALEX

Alex-ID: agm003580488 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6PdAu3
Alex-ID
agm003580488
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
419.67
ų
Cell a
5.2996
Å
Cell b
8.7557
Å
Cell c
9.0446
Å
α angle
90.00
°
β angle
90.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6PdAu3
Hf
12.00 · 60.0%
Pd
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3333
eV/atom
Formation energy
-0.1815
eV/atom
Corrected total energy
-153.1218
eV
Raw total energy
-153.1218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
15.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_289_spg14

Decomposition

HfPdAu Hf2Au Hf2Pd

Computed at

2022-04-01 01:34:07.003704

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: agm003580488).

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 agm003580488
data_agm003580488
_cell_length_a     5.29961
_cell_length_b     8.75567
_cell_length_c     9.04459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.38126
_cell_angle_gamma  90.00000
_cell_volume       419.67395
_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
  Hf1 Hf 0.57502 0.17913 0.95326 1.00000
  Hf2 Hf 0.57175 0.18453 0.55493 1.00000
  Hf3 Hf 0.62303 0.36034 0.25588 1.00000
  Hf4 Hf 0.37697 0.63966 0.74412 1.00000
  Hf5 Hf 0.42825 0.81547 0.44507 1.00000
  Hf6 Hf 0.42498 0.82087 0.04674 1.00000
  Hf7 Hf 0.07502 0.32087 0.45326 1.00000
  Hf8 Hf 0.07175 0.31547 0.05493 1.00000
  Hf9 Hf 0.12303 0.13966 0.75588 1.00000
  Hf10 Hf 0.87697 0.86034 0.24412 1.00000
  Hf11 Hf 0.92825 0.68453 0.94507 1.00000
  Hf12 Hf 0.92498 0.67913 0.54674 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.64663 0.91227 0.75305 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.35337 0.08773 0.24695 1.00000
  Au4 Au 0.14663 0.58773 0.25305 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.85337 0.41227 0.74695 1.00000
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