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Li3HoAu4

Alexandria ALEX

Alex-ID: agm015327675 · Space group: R-3m (#166)

Basic Information

Formula
Li3HoAu4
Alex-ID
agm015327675
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.22
ų
Cell a
8.4267
Å
Cell b
8.4267
Å
Cell c
8.4267
Å
α angle
31.29
°
β angle
31.29
°
γ angle
31.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HoAu4
Li
3.00 · 37.5%
Ho
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.6326
eV/atom
Corrected total energy
-28.4901
eV
Raw total energy
-28.4901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

LiHoAu2 LiAu

Computed at

2025-01-18 11:25:20

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: agm015327675).

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 agm015327675
data_agm015327675
_cell_length_a     8.42674
_cell_length_b     8.42674
_cell_length_c     8.42674
_cell_angle_alpha  31.28547
_cell_angle_beta   31.28547
_cell_angle_gamma  31.28547
_cell_volume       143.21562
_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 0.75874 0.75874 0.75874 1.00000
  Li2 Li 0.24126 0.24126 0.24126 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.12675 0.12675 0.12675 1.00000
  Au2 Au 0.60942 0.60942 0.60942 1.00000
  Au3 Au 0.87325 0.87325 0.87325 1.00000
  Au4 Au 0.39058 0.39058 0.39058 1.00000
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