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Li2HoHfAu4

Alexandria ALEX

Alex-ID: agm038701005 · Space group: R-3m (#166)

Basic Information

Formula
Li2HoHfAu4
Alex-ID
agm038701005
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.20
ų
Cell a
8.3459
Å
Cell b
8.3459
Å
Cell c
8.3459
Å
α angle
32.73
°
β angle
32.73
°
γ angle
32.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoHfAu4
Li
2.00 · 25.0%
Ho
1.00 · 12.5%
Hf
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-36.4102
eV
Raw total energy
-36.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiHoAu2 LiAu HfAu

Computed at

2025-07-01 04:26:40

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: agm038701005).

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 agm038701005
data_agm038701005
_cell_length_a     8.34586
_cell_length_b     8.34586
_cell_length_c     8.34586
_cell_angle_alpha  32.73345
_cell_angle_beta   32.73345
_cell_angle_gamma  32.73345
_cell_volume       151.19539
_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 0.24797 0.24797 0.24797 1.00000
  Li2 Li 0.75203 0.75203 0.75203 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.61726 0.61726 0.61726 1.00000
  Au2 Au 0.12923 0.12923 0.12923 1.00000
  Au3 Au 0.87077 0.87077 0.87077 1.00000
  Au4 Au 0.38274 0.38274 0.38274 1.00000
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