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Li3HoSi3

Alexandria ALEX

Alex-ID: agm005403523 · Space group: Pm-3n (#223)

Basic Information

Formula
Li3HoSi3
Alex-ID
agm005403523
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
273.67
ų
Cell a
6.4924
Å
Cell b
6.4924
Å
Cell c
6.4924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HoSi3
Si
6.00 · 42.9%
Ho
2.00 · 14.3%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8989
eV/atom
Formation energy
0.4708
eV/atom
Corrected total energy
-46.5871
eV
Raw total energy
-46.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Li12Si7 Li7Si3 LiHoSi2

Computed at

2022-10-04 20:17:42

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: agm005403523).

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 agm005403523
data_agm005403523
_cell_length_a     6.49242
_cell_length_b     6.49242
_cell_length_c     6.49242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.66509
_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
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Li3 Li 0.50000 0.75000 0.00000 1.00000
  Li4 Li 0.75000 0.00000 0.50000 1.00000
  Li5 Li 0.00000 0.50000 0.75000 1.00000
  Li6 Li 0.50000 0.25000 0.00000 1.00000
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