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Li3ZnHg2

Alexandria ALEX

Alex-ID: agm005667905 · Space group: Imma (#74)

Basic Information

Formula
Li3ZnHg2
Alex-ID
agm005667905
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
208.64
ų
Cell a
4.7088
Å
Cell b
8.0648
Å
Cell c
8.0648
Å
α angle
121.52
°
β angle
107.07
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ZnHg2
Li
6.00 · 50.0%
Zn
2.00 · 16.7%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.2723
eV/atom
Corrected total energy
-18.7512
eV
Raw total energy
-18.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

Li4Hg3 Li3Zn4 LiHg

Computed at

2023-08-22 10:07:43.049463

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: agm005667905).

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 agm005667905
data_agm005667905
_cell_length_a     4.70884
_cell_length_b     8.06482
_cell_length_c     8.06482
_cell_angle_alpha  121.52320
_cell_angle_beta   107.07363
_cell_angle_gamma  107.07363
_cell_volume       208.64425
_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 0.49693 0.82836 0.66557 1.00000
  Li2 Li 0.99693 0.66557 0.82836 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.50307 0.17164 0.33443 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.00307 0.33443 0.17164 1.00000
  Zn1 Zn 0.25000 0.41929 0.58071 1.00000
  Zn2 Zn 0.75000 0.58071 0.41929 1.00000
  Hg1 Hg 0.25000 0.08459 0.91541 1.00000
  Hg2 Hg 0.25000 0.74464 0.25536 1.00000
  Hg3 Hg 0.75000 0.91541 0.08459 1.00000
  Hg4 Hg 0.75000 0.25536 0.74464 1.00000
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