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Li3(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005646327 · Space group: C2/c (#15)

Basic Information

Formula
Li3(Ag2Hg)2
Alex-ID
agm005646327
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
340.66
ų
Cell a
4.5497
Å
Cell b
9.7296
Å
Cell c
9.7296
Å
α angle
127.04
°
β angle
93.44
°
γ angle
93.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Ag2Hg)2
Li
6.00 · 33.3%
Ag
8.00 · 44.4%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.0860
eV/atom
Corrected total energy
-37.2849
eV
Raw total energy
-37.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
4.4323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1102_spg15

Decomposition

LiAg3 Ag LiHg

Computed at

2023-06-27 09:26:27.298425

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: agm005646327).

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 agm005646327
data_agm005646327
_cell_length_a     4.54969
_cell_length_b     9.72963
_cell_length_c     9.72963
_cell_angle_alpha  127.04250
_cell_angle_beta   93.43676
_cell_angle_gamma  93.43675
_cell_volume       340.65815
_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 0.08363 0.28216 0.96425 1.00000
  Li2 Li 0.41637 0.03575 0.71784 1.00000
  Li3 Li 0.91637 0.71784 0.03575 1.00000
  Li4 Li 0.58363 0.96425 0.28216 1.00000
  Li5 Li 0.75000 0.30352 0.69648 1.00000
  Li6 Li 0.25000 0.69648 0.30352 1.00000
  Ag1 Ag 0.53563 0.17345 0.06128 1.00000
  Ag2 Ag 0.96437 0.93872 0.82655 1.00000
  Ag3 Ag 0.46437 0.82655 0.93872 1.00000
  Ag4 Ag 0.03563 0.06128 0.17345 1.00000
  Ag5 Ag 0.04167 0.41805 0.31511 1.00000
  Ag6 Ag 0.45833 0.68489 0.58195 1.00000
  Ag7 Ag 0.95833 0.58195 0.68489 1.00000
  Ag8 Ag 0.54167 0.31511 0.41805 1.00000
  Hg1 Hg 0.69235 0.50691 0.12897 1.00000
  Hg2 Hg 0.80765 0.87103 0.49309 1.00000
  Hg3 Hg 0.30765 0.49309 0.87103 1.00000
  Hg4 Hg 0.19235 0.12897 0.50691 1.00000
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