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Hf(ZnAu3)2

Alexandria ALEX

Alex-ID: agm003505232 · Space group: C2/m (#12)

Basic Information

Formula
Hf(ZnAu3)2
Alex-ID
agm003505232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.49
ų
Cell a
4.9960
Å
Cell b
5.8991
Å
Cell c
6.6424
Å
α angle
73.49
°
β angle
67.91
°
γ angle
64.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(ZnAu3)2
Hf
1.00 · 11.1%
Zn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.2196
eV/atom
Corrected total energy
-34.1505
eV
Raw total energy
-34.1505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_695_spg12

Decomposition

Zn2Au3 HfAu3

Computed at

2022-03-12 11:46:41.285000

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: agm003505232).

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 agm003505232
data_agm003505232
_cell_length_a     4.99595
_cell_length_b     5.89907
_cell_length_c     6.64235
_cell_angle_alpha  73.48942
_cell_angle_beta   67.90967
_cell_angle_gamma  64.94725
_cell_volume       162.49348
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.23623 0.91860 0.60895 1.00000
  Zn2 Zn 0.76377 0.08140 0.39105 1.00000
  Au1 Au 0.68000 0.83553 0.80446 1.00000
  Au2 Au 0.32000 0.16447 0.19554 1.00000
  Au3 Au 0.09715 0.73950 0.06619 1.00000
  Au4 Au 0.56252 0.60308 0.27188 1.00000
  Au5 Au 0.90285 0.26050 0.93381 1.00000
  Au6 Au 0.43748 0.39692 0.72812 1.00000
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