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Li5(HgBi)3

Alexandria ALEX

Alex-ID: agm005684462 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li5(HgBi)3
Alex-ID
agm005684462
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
287.35
ų
Cell a
3.4167
Å
Cell b
9.8545
Å
Cell c
9.8548
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(HgBi)3
Li
5.00 · 45.5%
Hg
3.00 · 27.3%
Bi
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.1311
eV/atom
Corrected total energy
-23.7367
eV
Raw total energy
-23.7367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_60_spg189

Decomposition

Li3Hg2Bi Li4HgBi3 Hg

Computed at

2023-06-23 00:51:40.999532

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: agm005684462).

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 agm005684462
data_agm005684462
_cell_length_a     3.41675
_cell_length_b     9.85451
_cell_length_c     9.85479
_cell_angle_alpha  120.00258
_cell_angle_beta   89.99970
_cell_angle_gamma  90.00064
_cell_volume       287.35240
_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 0.50000 0.66668 0.33335 1.00000
  Li2 Li 0.50000 0.33334 0.66668 1.00000
  Li3 Li 0.49999 0.32269 0.00000 1.00000
  Li4 Li 0.50000 0.67731 0.67731 1.00000
  Li5 Li 0.50000 0.00000 0.32269 1.00000
  Hg1 Hg 0.50001 0.82603 1.00000 1.00000
  Hg2 Hg 0.50000 0.17396 0.17396 1.00000
  Hg3 Hg 0.50000 1.00000 0.82603 1.00000
  Bi1 Bi 1.00000 0.55800 0.99998 1.00000
  Bi2 Bi 0.00000 0.99999 0.55800 1.00000
  Bi3 Bi 0.00000 0.44199 0.44199 1.00000
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