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HfCu5Au6

Alexandria ALEX

Alex-ID: agm003676685 · Space group: Immm (#71)

Basic Information

Formula
HfCu5Au6
Alex-ID
agm003676685
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.19
ų
Cell a
4.3672
Å
Cell b
8.0425
Å
Cell c
7.6147
Å
α angle
58.12
°
β angle
73.22
°
γ angle
56.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu5Au6
Hf
1.00 · 8.3%
Cu
5.00 · 41.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.1193
eV/atom
Corrected total energy
-51.8491
eV
Raw total energy
-51.8491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Cu2Au5 HfAu4 Cu

Computed at

2022-04-09 21:06:44.104748

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: agm003676685).

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 agm003676685
data_agm003676685
_cell_length_a     4.36724
_cell_length_b     8.04249
_cell_length_c     7.61473
_cell_angle_alpha  58.12368
_cell_angle_beta   73.22206
_cell_angle_gamma  56.86457
_cell_volume       190.18678
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.15598 0.68804 1.00000
  Cu2 Cu 1.00000 0.32928 0.34144 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.67072 0.65856 1.00000
  Cu5 Cu 0.50000 0.84402 0.31196 1.00000
  Au1 Au 0.74204 0.08663 0.34242 1.00000
  Au2 Au 0.25796 0.57095 0.34242 1.00000
  Au3 Au 0.23158 0.26970 1.00000 1.00000
  Au4 Au 0.76842 0.73030 0.00000 1.00000
  Au5 Au 0.74204 0.42905 0.65758 1.00000
  Au6 Au 0.25796 0.91337 0.65758 1.00000
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