Navigation

HEAS Data Platform · Materials Science Database

Li3(AgHg)2

Alexandria ALEX

Alex-ID: agm003306377 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li3(AgHg)2
Alex-ID
agm003306377
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
131.05
ų
Cell a
4.7065
Å
Cell b
2.8776
Å
Cell c
9.9000
Å
α angle
90.00
°
β angle
102.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(AgHg)2
Li
3.00 · 42.9%
Ag
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-12.9458
eV
Raw total energy
-12.9458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_197_spg10

Decomposition

Li3AgHg2 LiAg3 LiHg

Computed at

2022-02-03 17:31:22.821746

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: agm003306377).

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 agm003306377
data_agm003306377
_cell_length_a     4.70652
_cell_length_b     2.87758
_cell_length_c     9.89995
_cell_angle_alpha  90.00000
_cell_angle_beta   102.20310
_cell_angle_gamma  90.00000
_cell_volume       131.04925
_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 0.28721 0.00000 0.57877 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.71279 0.00000 0.42123 1.00000
  Ag1 Ag 0.15448 0.00000 0.29270 1.00000
  Ag2 Ag 0.84552 0.00000 0.70730 1.00000
  Hg1 Hg 0.40917 0.50000 0.84511 1.00000
  Hg2 Hg 0.59083 0.50000 0.15489 1.00000
Get direct link