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LiHoBi

Alexandria ALEX

Alex-ID: agm005683386 · Space group: P2_1/m (#11)

Basic Information

Formula
LiHoBi
Alex-ID
agm005683386
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
442.04
ų
Cell a
4.4986
Å
Cell b
7.4973
Å
Cell c
13.1068
Å
α angle
89.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoBi
Li
6.00 · 33.3%
Ho
6.00 · 33.3%
Bi
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.5915
eV/atom
Corrected total energy
-72.8861
eV
Raw total energy
-72.8861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
15.8826
Total magnetisation
0.0132
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Li3HoBi2 Ho5Bi3 Li3Bi

Computed at

2023-06-17 18:53:06.998475

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: agm005683386).

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 agm005683386
data_agm005683386
_cell_length_a     4.49861
_cell_length_b     7.49725
_cell_length_c     13.10678
_cell_angle_alpha  89.51526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.03945
_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 0.25000 0.99233 0.09559 1.00000
  Li2 Li 0.25000 0.82973 0.45139 1.00000
  Li3 Li 0.75000 0.64692 0.80430 1.00000
  Li4 Li 0.75000 0.17027 0.54861 1.00000
  Li5 Li 0.25000 0.35308 0.19570 1.00000
  Li6 Li 0.75000 0.00767 0.90441 1.00000
  Ho1 Ho 0.75000 0.51500 0.37741 1.00000
  Ho2 Ho 0.25000 0.98459 0.69530 1.00000
  Ho3 Ho 0.75000 0.01541 0.30470 1.00000
  Ho4 Ho 0.75000 0.65186 0.07410 1.00000
  Ho5 Ho 0.25000 0.48500 0.62259 1.00000
  Ho6 Ho 0.25000 0.34814 0.92590 1.00000
  Bi1 Bi 0.25000 0.77846 0.90946 1.00000
  Bi2 Bi 0.75000 0.27672 0.75486 1.00000
  Bi3 Bi 0.75000 0.77422 0.57190 1.00000
  Bi4 Bi 0.75000 0.22154 0.09054 1.00000
  Bi5 Bi 0.25000 0.22578 0.42810 1.00000
  Bi6 Bi 0.25000 0.72328 0.24514 1.00000
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