Navigation

HEAS Data Platform · Materials Science Database

Li2(HoIn)5

Alexandria ALEX

Alex-ID: agm003374400 · Space group: R-3m (#166)

Basic Information

Formula
Li2(HoIn)5
Alex-ID
agm003374400
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
307.61
ų
Cell a
5.0434
Å
Cell b
5.0129
Å
Cell c
14.3738
Å
α angle
100.05
°
β angle
90.00
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(HoIn)5
Li
2.00 · 16.7%
Ho
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-44.3358
eV
Raw total energy
-44.3358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.8858
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Li13In5 LiHo6In5 HoIn

Computed at

2022-02-08 19:12:54.753252

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: agm003374400).

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 agm003374400
data_agm003374400
_cell_length_a     5.04342
_cell_length_b     5.01294
_cell_length_c     14.37379
_cell_angle_alpha  100.04566
_cell_angle_beta   90.00000
_cell_angle_gamma  120.20134
_cell_volume       307.61285
_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 0.93152 0.86304 0.78680 1.00000
  Li2 Li 0.06848 0.13696 0.21320 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.69296 0.38592 0.08403 1.00000
  Ho3 Ho 0.77325 0.54650 0.32789 1.00000
  Ho4 Ho 0.22675 0.45350 0.67211 1.00000
  Ho5 Ho 0.30704 0.61408 0.91597 1.00000
  In1 In 0.13937 0.27875 0.42380 1.00000
  In2 In 0.60094 0.20188 0.79531 1.00000
  In3 In 0.39906 0.79812 0.20469 1.00000
  In4 In 0.86063 0.72125 0.57620 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
Get direct link