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HfZrAu2

Alexandria ALEX

Alex-ID: agm002906339 · Space group: I-42d (#122)

Basic Information

Formula
HfZrAu2
Alex-ID
agm002906339
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
178.21
ų
Cell a
7.3776
Å
Cell b
7.3776
Å
Cell c
6.1592
Å
α angle
53.21
°
β angle
53.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrAu2
Hf
2.00 · 25.0%
Au
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4758
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-50.6216
eV
Raw total energy
-50.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ZrAu HfAu

Computed at

2016-03-14 23:27:34

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: agm002906339).

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 agm002906339
data_agm002906339
_cell_length_a     7.37765
_cell_length_b     7.37765
_cell_length_c     6.15916
_cell_angle_alpha  53.20762
_cell_angle_beta   53.20762
_cell_angle_gamma  90.00000
_cell_volume       178.21338
_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
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.63189 0.12500 0.25000 1.00000
  Au2 Au 0.11811 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.36811 0.75000 1.00000
  Au4 Au 0.87500 0.88189 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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