Navigation

HEAS Data Platform · Materials Science Database

Hf4Pd3Au4

Alexandria ALEX

Alex-ID: agm009644293 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf4Pd3Au4
Alex-ID
agm009644293
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.70
ų
Cell a
16.4072
Å
Cell b
16.4072
Å
Cell c
16.4072
Å
α angle
167.69
°
β angle
167.69
°
γ angle
17.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Pd3Au4
Hf
4.00 · 36.4%
Pd
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.6946
eV/atom
Corrected total energy
-76.1422
eV
Raw total energy
-76.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
6.2800
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A3B4C4_414_spg2

Decomposition

HfPdAu HfAu

Computed at

2025-03-08 06:22:56

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: agm009644293).

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 agm009644293
data_agm009644293
_cell_length_a     16.40719
_cell_length_b     16.40719
_cell_length_c     16.40719
_cell_angle_alpha  167.69137
_cell_angle_beta   167.69137
_cell_angle_gamma  17.44083
_cell_volume       200.70382
_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 0.54904 0.54904 0.00000 1.00000
  Hf2 Hf 0.45096 0.45096 0.00000 1.00000
  Hf3 Hf 0.81949 0.81949 0.00000 1.00000
  Hf4 Hf 0.18051 0.18051 0.00000 1.00000
  Pd1 Pd 0.63844 0.63844 0.00000 1.00000
  Pd2 Pd 0.36156 0.36156 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.09145 0.09145 0.00000 1.00000
  Au2 Au 0.27369 0.27369 0.00000 1.00000
  Au3 Au 0.72631 0.72631 0.00000 1.00000
  Au4 Au 0.90855 0.90855 0.00000 1.00000
Get direct link