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Li5Tl2Hg5

Alexandria ALEX

Alex-ID: agm005656314 · Space group: C2/m (#12)

Basic Information

Formula
Li5Tl2Hg5
Alex-ID
agm005656314
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.94
ų
Cell a
4.7242
Å
Cell b
4.7242
Å
Cell c
13.4538
Å
α angle
81.15
°
β angle
81.15
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Tl2Hg5
Li
5.00 · 41.7%
Tl
2.00 · 16.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.2167
eV/atom
Corrected total energy
-18.7065
eV
Raw total energy
-18.7065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Tl LiHg

Computed at

2023-06-20 16:57:24.197281

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: agm005656314).

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 agm005656314
data_agm005656314
_cell_length_a     4.72424
_cell_length_b     4.72424
_cell_length_c     13.45383
_cell_angle_alpha  81.14834
_cell_angle_beta   81.14834
_cell_angle_gamma  59.62220
_cell_volume       254.93822
_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 0.85254 0.85254 0.43801 1.00000
  Li2 Li 0.37963 0.37963 0.86065 1.00000
  Li3 Li 0.62037 0.62037 0.13935 1.00000
  Li4 Li 0.14746 0.14746 0.56199 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.07256 0.07256 0.77683 1.00000
  Tl2 Tl 0.92744 0.92744 0.22317 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.30688 0.30688 0.07566 1.00000
  Hg3 Hg 0.21633 0.21633 0.34851 1.00000
  Hg4 Hg 0.78367 0.78367 0.65149 1.00000
  Hg5 Hg 0.69312 0.69312 0.92434 1.00000
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