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Hf3(GaAu2)2

Alexandria ALEX

Alex-ID: agm005609722 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(GaAu2)2
Alex-ID
agm005609722
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.42
ų
Cell a
4.6042
Å
Cell b
5.5032
Å
Cell c
8.4662
Å
α angle
119.17
°
β angle
90.00
°
γ angle
114.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(GaAu2)2
Hf
3.00 · 33.3%
Ga
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-53.3918
eV
Raw total energy
-53.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.8987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

HfGaAu HfAu2

Computed at

2023-06-27 00:32:20.121891

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: agm005609722).

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 agm005609722
data_agm005609722
_cell_length_a     4.60417
_cell_length_b     5.50322
_cell_length_c     8.46623
_cell_angle_alpha  119.17008
_cell_angle_beta   90.00001
_cell_angle_gamma  114.72831
_cell_volume       164.41571
_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 0.66444 0.32888 0.67072 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.33556 0.67112 0.32928 1.00000
  Ga1 Ga 0.60922 0.21844 0.28021 1.00000
  Ga2 Ga 0.39078 0.78156 0.71979 1.00000
  Au1 Au 0.71167 0.42333 0.05678 1.00000
  Au2 Au 0.28833 0.57667 0.94322 1.00000
  Au3 Au 0.93422 0.86844 0.60821 1.00000
  Au4 Au 0.06578 0.13156 0.39179 1.00000
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