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Li6Ag3Hg

Alexandria ALEX

Alex-ID: agm003576152 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li6Ag3Hg
Alex-ID
agm003576152
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
367.85
ų
Cell a
7.3918
Å
Cell b
6.6383
Å
Cell c
7.5066
Å
α angle
90.00
°
β angle
92.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ag3Hg
Li
12.00 · 60.0%
Ag
6.00 · 30.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-43.4301
eV
Raw total energy
-43.4301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Li3Hg LiAg

Computed at

2022-03-29 18:17:29.450638

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: agm003576152).

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 agm003576152
data_agm003576152
_cell_length_a     7.39178
_cell_length_b     6.63831
_cell_length_c     7.50660
_cell_angle_alpha  90.00000
_cell_angle_beta   92.97211
_cell_angle_gamma  90.00000
_cell_volume       367.84561
_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 0.65925 0.14951 0.93902 1.00000
  Li2 Li 0.65633 0.12000 0.55395 1.00000
  Li3 Li 0.80215 0.33993 0.26430 1.00000
  Li4 Li 0.19785 0.66007 0.73570 1.00000
  Li5 Li 0.34367 0.88000 0.44605 1.00000
  Li6 Li 0.34075 0.85049 0.06098 1.00000
  Li7 Li 0.15925 0.35049 0.43902 1.00000
  Li8 Li 0.15633 0.38000 0.05395 1.00000
  Li9 Li 0.30215 0.16007 0.76430 1.00000
  Li10 Li 0.69785 0.83993 0.23570 1.00000
  Li11 Li 0.84367 0.62000 0.94605 1.00000
  Li12 Li 0.84075 0.64951 0.56098 1.00000
  Ag1 Ag 0.55017 0.81833 0.76358 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.44983 0.18167 0.23642 1.00000
  Ag4 Ag 0.05017 0.68167 0.26358 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.94983 0.31833 0.73642 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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