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Li3(AgHg)4

Alexandria ALEX

Alex-ID: agm005705535 · Space group: Immm (#71)

Basic Information

Formula
Li3(AgHg)4
Alex-ID
agm005705535
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.12
ų
Cell a
4.2927
Å
Cell b
7.5738
Å
Cell c
7.8742
Å
α angle
118.75
°
β angle
74.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AgHg)4
Li
3.00 · 27.3%
Ag
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-19.8152
eV
Raw total energy
-19.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_61_spg71

Decomposition

Li5AgHg6 Hg Ag

Computed at

2023-07-02 00:35:56.044863

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: agm005705535).

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 agm005705535
data_agm005705535
_cell_length_a     4.29267
_cell_length_b     7.57378
_cell_length_c     7.87420
_cell_angle_alpha  118.75018
_cell_angle_beta   74.03663
_cell_angle_gamma  90.00093
_cell_volume       213.11686
_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 0.30659 0.19238 0.38476 1.00000
  Li2 Li 0.69341 0.80762 0.61524 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.16148 0.06846 0.68356 1.00000
  Ag2 Ag 0.83852 0.38490 0.31645 1.00000
  Ag3 Ag 0.83852 0.93154 0.31644 1.00000
  Ag4 Ag 0.16148 0.61510 0.68355 1.00000
  Hg1 Hg 0.33745 0.65939 0.31878 1.00000
  Hg2 Hg 0.66255 0.34061 0.68122 1.00000
  Hg3 Hg 0.50001 0.80426 1.00000 1.00000
  Hg4 Hg 0.49999 0.19574 0.00000 1.00000
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