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Li(HoAu)2

Alexandria ALEX

Alex-ID: agm003405656 · Space group: Ibam (#72)

Basic Information

Formula
Li(HoAu)2
Alex-ID
agm003405656
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
241.97
ų
Cell a
5.6649
Å
Cell b
7.5496
Å
Cell c
7.3677
Å
α angle
120.82
°
β angle
112.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(HoAu)2
Li
2.00 · 20.0%
Ho
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.6096
eV/atom
Corrected total energy
-41.3474
eV
Raw total energy
-41.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
7.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1506_spg72

Decomposition

LiHoAu HoAu

Computed at

2022-02-11 02:38:46.977836

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: agm003405656).

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 agm003405656
data_agm003405656
_cell_length_a     5.66493
_cell_length_b     7.54960
_cell_length_c     7.36767
_cell_angle_alpha  120.82024
_cell_angle_beta   112.60931
_cell_angle_gamma  90.00000
_cell_volume       241.97222
_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 0.75000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.50000 0.00000 1.00000
  Ho1 Ho 0.83607 0.67818 0.67213 1.00000
  Ho2 Ho 0.16393 0.32182 0.32787 1.00000
  Ho3 Ho 0.66393 0.00605 0.32787 1.00000
  Ho4 Ho 0.33607 0.99395 0.67213 1.00000
  Au1 Au 0.40494 0.68564 0.80988 1.00000
  Au2 Au 0.59506 0.31436 0.19012 1.00000
  Au3 Au 0.09506 0.87576 0.19012 1.00000
  Au4 Au 0.90494 0.12424 0.80988 1.00000
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