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Hf2Ga5Au

Alexandria ALEX

Alex-ID: agm044661133 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Hf2Ga5Au
Alex-ID
agm044661133
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
276.47
ų
Cell a
4.1176
Å
Cell b
5.8045
Å
Cell c
11.5675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ga5Au
Hf
4.00 · 25.0%
Ga
10.00 · 62.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.4301
eV/atom
Corrected total energy
-83.5430
eV
Raw total energy
-83.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
7.3609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

Hf2Ga5Au

Computed at

2024-12-03 03:56:49

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: agm044661133).

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 agm044661133
data_agm044661133
_cell_length_a     4.11757
_cell_length_b     5.80454
_cell_length_c     11.56754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.47156
_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 0.50000 0.27769 0.13353 1.00000
  Hf2 Hf 0.50000 0.72231 0.86647 1.00000
  Hf3 Hf 0.50000 0.22231 0.63353 1.00000
  Hf4 Hf 0.50000 0.77769 0.36647 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.51732 0.25436 1.00000
  Ga4 Ga 0.00000 0.48268 0.74564 1.00000
  Ga5 Ga 0.00000 0.98268 0.75436 1.00000
  Ga6 Ga 0.00000 0.01732 0.24564 1.00000
  Ga7 Ga 0.50000 0.27232 0.38200 1.00000
  Ga8 Ga 0.50000 0.72768 0.61800 1.00000
  Ga9 Ga 0.50000 0.22768 0.88200 1.00000
  Ga10 Ga 0.50000 0.77232 0.11800 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
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