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Li3HgBi

Alexandria ALEX

Alex-ID: agm005778583 · Space group: R-3m (#166)

Basic Information

Formula
Li3HgBi
Alex-ID
agm005778583
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.63
ų
Cell a
8.4825
Å
Cell b
8.4825
Å
Cell c
8.4825
Å
α angle
41.75
°
β angle
41.75
°
γ angle
41.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3HgBi
Li
6.00 · 60.0%
Hg
2.00 · 20.0%
Bi
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-0.2576
eV/atom
Corrected total energy
-22.5430
eV
Raw total energy
-22.5430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
3.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5786_spg166

Decomposition

Li3Hg2Bi Li3Bi

Computed at

2023-07-04 12:53:37.069586

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: agm005778583).

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 agm005778583
data_agm005778583
_cell_length_a     8.48250
_cell_length_b     8.48250
_cell_length_c     8.48250
_cell_angle_alpha  41.74564
_cell_angle_beta   41.74564
_cell_angle_gamma  41.74564
_cell_volume       244.63201
_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 0.22261 0.22304 0.72490 1.00000
  Li2 Li 0.22304 0.72490 0.22262 1.00000
  Li3 Li 0.27510 0.77738 0.77696 1.00000
  Li4 Li 0.77696 0.27510 0.77738 1.00000
  Li5 Li 0.77739 0.77696 0.27510 1.00000
  Li6 Li 0.72490 0.22262 0.22304 1.00000
  Hg1 Hg 0.14935 0.14935 0.14935 1.00000
  Hg2 Hg 0.85065 0.85065 0.85065 1.00000
  Bi1 Bi 0.28326 0.28326 0.28326 1.00000
  Bi2 Bi 0.71674 0.71674 0.71674 1.00000
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