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Li(Ag3Hg)2

Alexandria ALEX

Alex-ID: agm005674330 · Space group: C2/c (#15)

Basic Information

Formula
Li(Ag3Hg)2
Alex-ID
agm005674330
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
336.88
ų
Cell a
7.3524
Å
Cell b
7.6133
Å
Cell c
7.3524
Å
α angle
65.25
°
β angle
85.73
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ag3Hg)2
Li
2.00 · 11.1%
Ag
12.00 · 66.7%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-39.5405
eV
Raw total energy
-39.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Li5AgHg6 Hg Ag

Computed at

2023-07-08 13:21:02.154203

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: agm005674330).

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 agm005674330
data_agm005674330
_cell_length_a     7.35237
_cell_length_b     7.61327
_cell_length_c     7.35237
_cell_angle_alpha  65.25062
_cell_angle_beta   85.72622
_cell_angle_gamma  65.25062
_cell_volume       336.87911
_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 0.85518 0.75000 0.14482 1.00000
  Li2 Li 0.14482 0.25000 0.85518 1.00000
  Ag1 Ag 0.41431 0.53095 0.67667 1.00000
  Ag2 Ag 0.32333 0.96905 0.58569 1.00000
  Ag3 Ag 0.58569 0.46905 0.32333 1.00000
  Ag4 Ag 0.67667 0.03095 0.41431 1.00000
  Ag5 Ag 0.91633 0.12891 0.63116 1.00000
  Ag6 Ag 0.36884 0.37109 0.08367 1.00000
  Ag7 Ag 0.08367 0.87109 0.36884 1.00000
  Ag8 Ag 0.63116 0.62891 0.91633 1.00000
  Ag9 Ag 0.20120 0.82026 0.99685 1.00000
  Ag10 Ag 0.00315 0.67974 0.79880 1.00000
  Ag11 Ag 0.79880 0.17974 0.00315 1.00000
  Ag12 Ag 0.99685 0.32026 0.20120 1.00000
  Hg1 Hg 0.43410 0.93057 0.20555 1.00000
  Hg2 Hg 0.79445 0.56943 0.56590 1.00000
  Hg3 Hg 0.56590 0.06943 0.79445 1.00000
  Hg4 Hg 0.20555 0.43057 0.43410 1.00000
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