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Li2HoAu3

Alexandria ALEX

Alex-ID: agm003421135 · Space group: R-3c (#167)

Basic Information

Formula
Li2HoAu3
Alex-ID
agm003421135
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
242.65
ų
Cell a
8.2639
Å
Cell b
8.2639
Å
Cell c
8.2639
Å
α angle
43.50
°
β angle
43.50
°
γ angle
43.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2HoAu3
Li
4.00 · 33.3%
Ho
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-0.5082
eV/atom
Corrected total energy
-42.5749
eV
Raw total energy
-42.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

LiHoAu2 LiAu

Computed at

2022-02-13 11:42:21.825637

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: agm003421135).

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 agm003421135
data_agm003421135
_cell_length_a     8.26387
_cell_length_b     8.26387
_cell_length_c     8.26387
_cell_angle_alpha  43.50188
_cell_angle_beta   43.50188
_cell_angle_gamma  43.50188
_cell_volume       242.64597
_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 0.35137 0.35137 0.35137 1.00000
  Li2 Li 0.14863 0.14863 0.14863 1.00000
  Li3 Li 0.85137 0.85137 0.85137 1.00000
  Li4 Li 0.64863 0.64863 0.64863 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.47767 0.02233 0.75000 1.00000
  Au2 Au 0.02233 0.75000 0.47767 1.00000
  Au3 Au 0.75000 0.47767 0.02233 1.00000
  Au4 Au 0.52233 0.97767 0.25000 1.00000
  Au5 Au 0.97767 0.25000 0.52233 1.00000
  Au6 Au 0.25000 0.52233 0.97767 1.00000
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