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LiHo2Al3

Alexandria ALEX

Alex-ID: agm005685060 · Space group: Fmmm (#69)

Basic Information

Formula
LiHo2Al3
Alex-ID
agm005685060
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
255.44
ų
Cell a
5.7674
Å
Cell b
5.7674
Å
Cell c
8.7083
Å
α angle
103.91
°
β angle
103.91
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHo2Al3
Li
2.00 · 16.7%
Ho
4.00 · 33.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.3572
eV/atom
Corrected total energy
-48.9020
eV
Raw total energy
-48.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
7.4436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

HoAl HoAl2 Li

Computed at

2023-08-22 10:07:24.057579

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: agm005685060).

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 agm005685060
data_agm005685060
_cell_length_a     5.76742
_cell_length_b     5.76742
_cell_length_c     8.70835
_cell_angle_alpha  103.91086
_cell_angle_beta   103.91086
_cell_angle_gamma  105.90202
_cell_volume       255.44231
_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 0.66790 0.66790 0.33580 1.00000
  Li2 Li 0.33210 0.33210 0.66420 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.74650 0.74650 1.00000 1.00000
  Ho3 Ho 0.75000 0.25000 0.50000 1.00000
  Ho4 Ho 0.25350 0.25350 0.00000 1.00000
  Al1 Al 0.33285 0.83509 0.16794 1.00000
  Al2 Al 0.16491 0.66715 0.83206 1.00000
  Al3 Al 0.66715 0.16491 0.83206 1.00000
  Al4 Al 0.83509 0.33285 0.16794 1.00000
  Al5 Al 0.16634 0.16634 0.33268 1.00000
  Al6 Al 0.83366 0.83366 0.66732 1.00000
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