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Hf3Ga3Au

Alexandria ALEX

Alex-ID: agm003545101 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ga3Au
Alex-ID
agm003545101
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.37
ų
Cell a
5.8788
Å
Cell b
5.8788
Å
Cell c
7.9471
Å
α angle
93.21
°
β angle
93.21
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga3Au
Hf
6.00 · 42.9%
Ga
6.00 · 42.9%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-89.3343
eV
Raw total energy
-89.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
8.8709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Hf2Ga3 HfAu2 HfGa

Computed at

2022-03-24 16:18:29.991617

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: agm003545101).

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 agm003545101
data_agm003545101
_cell_length_a     5.87878
_cell_length_b     5.87878
_cell_length_c     7.94714
_cell_angle_alpha  93.20978
_cell_angle_beta   93.20978
_cell_angle_gamma  103.14574
_cell_volume       266.36879
_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 0.61880 0.61880 0.34549 1.00000
  Hf2 Hf 0.19235 0.80765 0.50000 1.00000
  Hf3 Hf 0.80765 0.19235 0.50000 1.00000
  Hf4 Hf 0.23191 0.76809 0.00000 1.00000
  Hf5 Hf 0.76809 0.23191 0.00000 1.00000
  Hf6 Hf 0.38120 0.38120 0.65451 1.00000
  Ga1 Ga 0.97539 0.97539 0.23570 1.00000
  Ga2 Ga 0.90244 0.55545 0.72628 1.00000
  Ga3 Ga 0.55545 0.90244 0.72628 1.00000
  Ga4 Ga 0.09756 0.44455 0.27372 1.00000
  Ga5 Ga 0.44455 0.09756 0.27372 1.00000
  Ga6 Ga 0.02461 0.02461 0.76430 1.00000
  Au1 Au 0.69848 0.69848 0.99464 1.00000
  Au2 Au 0.30152 0.30152 0.00536 1.00000
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