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Li2Zn2Hg

Alexandria ALEX

Alex-ID: agm003403418 · Space group: R-3m (#166)

Basic Information

Formula
Li2Zn2Hg
Alex-ID
agm003403418
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.72
ų
Cell a
4.5076
Å
Cell b
4.5280
Å
Cell c
11.4058
Å
α angle
53.95
°
β angle
78.60
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zn2Hg
Li
4.00 · 40.0%
Zn
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.2008
eV/atom
Corrected total energy
-15.4984
eV
Raw total energy
-15.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
2.9010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1489_spg12

Decomposition

LiZn2 LiHg

Computed at

2022-02-11 02:46:28.270813

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: agm003403418).

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 agm003403418
data_agm003403418
_cell_length_a     4.50756
_cell_length_b     4.52798
_cell_length_c     11.40579
_cell_angle_alpha  53.94673
_cell_angle_beta   78.60337
_cell_angle_gamma  60.14906
_cell_volume       161.72022
_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 0.34907 0.25172 0.05015 1.00000
  Li2 Li 0.55220 0.24530 0.65029 1.00000
  Li3 Li 0.65093 0.74828 0.94985 1.00000
  Li4 Li 0.44780 0.75470 0.34971 1.00000
  Zn1 Zn 0.95420 0.23621 0.85540 1.00000
  Zn2 Zn 0.14970 0.25024 0.45036 1.00000
  Zn3 Zn 0.04580 0.76379 0.14460 1.00000
  Zn4 Zn 0.85030 0.74976 0.54964 1.00000
  Hg1 Hg 0.74477 0.26655 0.24392 1.00000
  Hg2 Hg 0.25523 0.73345 0.75608 1.00000
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