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Hf2Zr2Au3

Alexandria ALEX

Alex-ID: agm009957293 · Space group: I2_13 (#199)

Basic Information

Formula
Hf2Zr2Au3
Alex-ID
agm009957293
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
298.40
ų
Cell a
7.2913
Å
Cell b
7.2913
Å
Cell c
7.2913
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr2Au3
Hf
4.00 · 28.6%
Zr
4.00 · 28.6%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-0.2561
eV/atom
Corrected total energy
-97.2557
eV
Raw total energy
-97.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1781
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B2C3_719_spg24

Decomposition

ZrAu Hf2Au

Computed at

2024-04-06 15:07:02

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: agm009957293).

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 agm009957293
data_agm009957293
_cell_length_a     7.29135
_cell_length_b     7.29135
_cell_length_c     7.29135
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       298.40189
_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 0.86570 0.86570 0.86570 1.00000
  Hf2 Hf 0.63430 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.63430 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.63430 1.00000
  Zr1 Zr 0.14172 0.50000 0.00000 1.00000
  Zr2 Zr 0.35828 0.35828 0.35828 1.00000
  Zr3 Zr 0.00000 0.14172 0.50000 1.00000
  Zr4 Zr 0.50000 0.00000 0.14172 1.00000
  Au1 Au 0.75000 0.38135 0.63135 1.00000
  Au2 Au 0.25000 0.11865 0.86865 1.00000
  Au3 Au 0.11865 0.86865 0.25000 1.00000
  Au4 Au 0.38135 0.63135 0.75000 1.00000
  Au5 Au 0.63135 0.75000 0.38135 1.00000
  Au6 Au 0.86865 0.25000 0.11865 1.00000
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