Navigation

HEAS Data Platform · Materials Science Database

HfZrAu4

Alexandria ALEX

Alex-ID: agm069707574 · Space group: C2/m (#12)

Basic Information

Formula
HfZrAu4
Alex-ID
agm069707574
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.86
ų
Cell a
5.0995
Å
Cell b
5.0995
Å
Cell c
7.1480
Å
α angle
69.44
°
β angle
110.56
°
γ angle
138.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrAu4
Hf
1.00 · 16.7%
Zr
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5681
eV/atom
Corrected total energy
-35.0195
eV
Raw total energy
-35.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
2.9143
Total magnetisation
0.3466
μB

Additional Information

Prototype ID

ABC4_2911_spg71

Decomposition

HfZrAu4

Computed at

2024-12-04 18:29:24

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: agm069707574).

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 agm069707574
data_agm069707574
_cell_length_a     5.09946
_cell_length_b     5.09946
_cell_length_c     7.14797
_cell_angle_alpha  69.44365
_cell_angle_beta   110.55635
_cell_angle_gamma  138.63546
_cell_volume       113.85814
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66773 0.33227 0.32891 1.00000
  Au2 Au 0.33227 0.66773 0.67109 1.00000
  Au3 Au 0.66677 0.33323 0.83784 1.00000
  Au4 Au 0.33323 0.66677 0.16216 1.00000
Get direct link