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HfNiAu4

Alexandria ALEX

Alex-ID: agm005752603 · Space group: C2/m (#12)

Basic Information

Formula
HfNiAu4
Alex-ID
agm005752603
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.96
ų
Cell a
5.0375
Å
Cell b
5.0393
Å
Cell c
5.0139
Å
α angle
79.60
°
β angle
79.57
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNiAu4
Hf
1.00 · 16.7%
Ni
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-30.3878
eV
Raw total energy
-30.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0864
eV
DOS at Fermi level
2.7829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

HfAu4 HfNi4Au Au

Computed at

2023-08-05 02:39:42.283242

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: agm005752603).

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 agm005752603
data_agm005752603
_cell_length_a     5.03750
_cell_length_b     5.03929
_cell_length_c     5.01394
_cell_angle_alpha  79.59725
_cell_angle_beta   79.56506
_cell_angle_gamma  119.84813
_cell_volume       102.95858
_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 0.49817 0.00275 0.00126 1.00000
  Ni1 Ni 0.99812 0.50269 0.50128 1.00000
  Au1 Au 0.33358 0.16707 0.50127 1.00000
  Au2 Au 0.66269 0.83827 0.50133 1.00000
  Au3 Au 0.83573 0.66498 0.00147 1.00000
  Au4 Au 0.16053 0.34052 0.00117 1.00000
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