Navigation

HEAS Data Platform · Materials Science Database

Li2Ho4AlGa

Alexandria ALEX

Alex-ID: agm044563569 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Ho4AlGa
Alex-ID
agm044563569
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.60
ų
Cell a
8.8276
Å
Cell b
8.8276
Å
Cell c
8.8276
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ho4AlGa
Li
2.00 · 25.0%
Ho
4.00 · 50.0%
Al
1.00 · 12.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-31.0063
eV
Raw total energy
-31.0063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.1016
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ho2Al Ho3Ga2 Li Ho

Computed at

2025-07-01 04:16:17

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: agm044563569).

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 agm044563569
data_agm044563569
_cell_length_a     8.82760
_cell_length_b     8.82760
_cell_length_c     8.82760
_cell_angle_alpha  33.59416
_cell_angle_beta   33.59416
_cell_angle_gamma  33.59416
_cell_volume       187.59856
_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 0.24755 0.24755 0.24755 1.00000
  Li2 Li 0.75245 0.75245 0.75245 1.00000
  Ho1 Ho 0.62607 0.62607 0.62607 1.00000
  Ho2 Ho 0.12386 0.12386 0.12386 1.00000
  Ho3 Ho 0.87614 0.87614 0.87614 1.00000
  Ho4 Ho 0.37393 0.37393 0.37393 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link