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Li(HfAu3)2

Alexandria ALEX

Alex-ID: agm003490366 · Space group: C2/m (#12)

Basic Information

Formula
Li(HfAu3)2
Alex-ID
agm003490366
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.28
ų
Cell a
4.8035
Å
Cell b
5.7905
Å
Cell c
7.7002
Å
α angle
112.09
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HfAu3)2
Li
1.00 · 11.1%
Hf
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
-0.2953
eV/atom
Corrected total energy
-44.1424
eV
Raw total energy
-44.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_605_spg71

Decomposition

HfAu3 HfAu2 LiAu

Computed at

2022-02-28 11:37:18.334796

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: agm003490366).

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 agm003490366
data_agm003490366
_cell_length_a     4.80346
_cell_length_b     5.79050
_cell_length_c     7.70021
_cell_angle_alpha  112.08591
_cell_angle_beta   108.63794
_cell_angle_gamma  90.00000
_cell_volume       186.28344
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.56656 0.67667 0.35335 1.00000
  Hf2 Hf 0.43344 0.32333 0.64665 1.00000
  Au1 Au 0.06902 0.40338 0.31402 1.00000
  Au2 Au 0.93098 0.08936 0.68598 1.00000
  Au3 Au 0.93098 0.59662 0.68598 1.00000
  Au4 Au 0.50000 0.24212 0.00000 1.00000
  Au5 Au 0.06902 0.91064 0.31402 1.00000
  Au6 Au 0.50000 0.75788 1.00000 1.00000
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