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Li5Ag5Hg2

Alexandria ALEX

Alex-ID: agm005653420 · Space group: C2/m (#12)

Basic Information

Formula
Li5Ag5Hg2
Alex-ID
agm005653420
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.78
ų
Cell a
4.5464
Å
Cell b
7.2949
Å
Cell c
7.3195
Å
α angle
66.60
°
β angle
71.91
°
γ angle
71.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ag5Hg2
Li
5.00 · 41.7%
Ag
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-26.8550
eV
Raw total energy
-26.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
3.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Li3Ag8 Li3AgHg2 LiAg

Computed at

2023-06-19 02:27:52.558095

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: agm005653420).

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 agm005653420
data_agm005653420
_cell_length_a     4.54642
_cell_length_b     7.29485
_cell_length_c     7.31951
_cell_angle_alpha  66.59767
_cell_angle_beta   71.90649
_cell_angle_gamma  71.84320
_cell_volume       206.77866
_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 0.91935 0.75466 0.40664 1.00000
  Li2 Li 0.25025 0.74271 0.75679 1.00000
  Li3 Li 0.74975 0.25729 0.24321 1.00000
  Li4 Li 0.08065 0.24534 0.59336 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.42518 0.22764 0.92201 1.00000
  Ag3 Ag 0.32276 0.00030 0.35417 1.00000
  Ag4 Ag 0.67724 0.99970 0.64583 1.00000
  Ag5 Ag 0.57482 0.77236 0.07799 1.00000
  Hg1 Hg 0.83969 0.50925 0.81137 1.00000
  Hg2 Hg 0.16031 0.49075 0.18863 1.00000
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