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Hf3(Ga2Au)2

Alexandria ALEX

Alex-ID: agm005609717 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(Ga2Au)2
Alex-ID
agm005609717
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.40
ų
Cell a
4.4501
Å
Cell b
5.4382
Å
Cell c
7.7091
Å
α angle
76.13
°
β angle
73.22
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(Ga2Au)2
Hf
3.00 · 33.3%
Ga
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.4507
eV/atom
Corrected total energy
-52.5884
eV
Raw total energy
-52.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
3.4097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

HfGaAu HfGa2

Computed at

2023-06-27 01:17:21.911578

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: agm005609717).

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 agm005609717
data_agm005609717
_cell_length_a     4.45007
_cell_length_b     5.43820
_cell_length_c     7.70915
_cell_angle_alpha  76.13135
_cell_angle_beta   73.22447
_cell_angle_gamma  65.84858
_cell_volume       161.40255
_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 0.33789 0.65146 0.67276 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.66211 0.34854 0.32724 1.00000
  Ga1 Ga 0.27525 0.39543 0.05407 1.00000
  Ga2 Ga 0.72475 0.60457 0.94593 1.00000
  Ga3 Ga 0.06207 0.27261 0.60326 1.00000
  Ga4 Ga 0.93793 0.72739 0.39674 1.00000
  Au1 Au 0.38290 0.95348 0.28072 1.00000
  Au2 Au 0.61710 0.04652 0.71928 1.00000
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