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Li5(ZnHg)3

Alexandria ALEX

Alex-ID: agm005684145 · Space group: P-62m (#189)

Basic Information

Formula
Li5(ZnHg)3
Alex-ID
agm005684145
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
217.36
ų
Cell a
3.0051
Å
Cell b
9.1389
Å
Cell c
9.1389
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-15.4110
eV
Raw total energy
-15.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

LiZn2 Li3Zn4 LiHg

Computed at

2023-06-23 00:54:09.255853

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: agm005684145).

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 agm005684145
data_agm005684145
_cell_length_a     3.00513
_cell_length_b     9.13889
_cell_length_c     9.13889
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.36032
_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 0.66667 0.33333 1.00000
  Li2 Li 0.50000 0.33333 0.66667 1.00000
  Li3 Li 0.50000 0.33627 1.00000 1.00000
  Li4 Li 0.50000 0.66373 0.66373 1.00000
  Li5 Li 0.50000 1.00000 0.33627 1.00000
  Zn1 Zn 0.50000 0.83871 0.00000 1.00000
  Zn2 Zn 0.50000 0.16129 0.16129 1.00000
  Zn3 Zn 0.50000 0.00000 0.83871 1.00000
  Hg1 Hg 0.00000 0.58552 1.00000 1.00000
  Hg2 Hg 0.00000 1.00000 0.58552 1.00000
  Hg3 Hg 0.00000 0.41448 0.41448 1.00000
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