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Li8Ag3Hg2

Alexandria ALEX

Alex-ID: agm005627770 · Space group: Cmmm (#65)

Basic Information

Formula
Li8Ag3Hg2
Alex-ID
agm005627770
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.54
ų
Cell a
8.0549
Å
Cell b
8.0549
Å
Cell c
4.6685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Ag3Hg2
Li
8.00 · 61.5%
Ag
3.00 · 23.1%
Hg
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.1680
eV/atom
Corrected total energy
-26.7697
eV
Raw total energy
-26.7697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

Li2Hg Li3Hg LiAg

Computed at

2023-06-20 15:37:48.252669

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: agm005627770).

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 agm005627770
data_agm005627770
_cell_length_a     8.05487
_cell_length_b     8.05487
_cell_length_c     4.66854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.11378
_cell_volume       241.54361
_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 0.67559 0.32441 0.00000 1.00000
  Li2 Li 0.32441 0.67559 0.00000 1.00000
  Li3 Li 0.10916 0.89084 0.00000 1.00000
  Li4 Li 0.89084 0.10916 0.00000 1.00000
  Li5 Li 0.59050 0.80198 0.50000 1.00000
  Li6 Li 0.19802 0.40950 0.50000 1.00000
  Li7 Li 0.80198 0.59050 0.50000 1.00000
  Li8 Li 0.40950 0.19802 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.30706 0.30706 0.00000 1.00000
  Ag3 Ag 0.69294 0.69294 0.00000 1.00000
  Hg1 Hg 0.22319 0.77681 0.50000 1.00000
  Hg2 Hg 0.77681 0.22319 0.50000 1.00000
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