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Hf3Ga7Au4

Alexandria ALEX

Alex-ID: agm009739265 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ga7Au4
Alex-ID
agm009739265
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.10
ų
Cell a
8.1611
Å
Cell b
8.1611
Å
Cell c
10.1254
Å
α angle
49.43
°
β angle
49.43
°
γ angle
30.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga7Au4
Hf
3.00 · 21.4%
Ga
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-68.5412
eV
Raw total energy
-68.5412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_52_spg12

Decomposition

Hf2Ga5Au HfAu2 Ga2Au

Computed at

2024-03-04 23:01:22.708442

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: agm009739265).

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 agm009739265
data_agm009739265
_cell_length_a     8.16110
_cell_length_b     8.16110
_cell_length_c     10.12540
_cell_angle_alpha  49.42870
_cell_angle_beta   49.42870
_cell_angle_gamma  30.68507
_cell_volume       254.10134
_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 0.43351 0.43351 0.89657 1.00000
  Hf2 Hf 0.56649 0.56649 0.10343 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.93358 0.93358 0.35090 1.00000
  Ga2 Ga 0.31227 0.31227 0.25841 1.00000
  Ga3 Ga 0.76475 0.76475 0.13478 1.00000
  Ga4 Ga 0.06642 0.06642 0.64910 1.00000
  Ga5 Ga 0.23525 0.23525 0.86522 1.00000
  Ga6 Ga 0.00000 0.00000 0.00000 1.00000
  Ga7 Ga 0.68773 0.68773 0.74159 1.00000
  Au1 Au 0.85709 0.85709 0.77796 1.00000
  Au2 Au 0.14291 0.14291 0.22204 1.00000
  Au3 Au 0.31686 0.31686 0.51421 1.00000
  Au4 Au 0.68314 0.68314 0.48579 1.00000
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