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Li2Tl3Hg8

Alexandria ALEX

Alex-ID: agm005644486 · Space group: P2/m (#10)

Basic Information

Formula
Li2Tl3Hg8
Alex-ID
agm005644486
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
333.40
ų
Cell a
3.5932
Å
Cell b
8.6958
Å
Cell c
10.8079
Å
α angle
80.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tl3Hg8
Li
2.00 · 15.4%
Tl
3.00 · 23.1%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.0705
eV/atom
Corrected total energy
-14.7301
eV
Raw total energy
-14.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_393_spg10

Decomposition

Li4TlHg5 Tl4Hg3 Hg

Computed at

2023-06-16 01:17:45.089658

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: agm005644486).

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 agm005644486
data_agm005644486
_cell_length_a     3.59317
_cell_length_b     8.69583
_cell_length_c     10.80792
_cell_angle_alpha  80.84599
_cell_angle_beta   89.99895
_cell_angle_gamma  89.99922
_cell_volume       333.39912
_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 0.50000 0.68896 0.42045 1.00000
  Li2 Li 0.50000 0.31104 0.57955 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 1.00000 0.29065 0.10186 1.00000
  Tl3 Tl 0.00000 0.70935 0.89814 1.00000
  Hg1 Hg 0.99999 0.41851 0.37687 1.00000
  Hg2 Hg 0.00001 0.58149 0.62313 1.00000
  Hg3 Hg 0.99999 0.87275 0.25371 1.00000
  Hg4 Hg 0.00001 0.12725 0.74629 1.00000
  Hg5 Hg 0.50002 0.89071 0.62807 1.00000
  Hg6 Hg 0.50001 0.39702 0.84465 1.00000
  Hg7 Hg 0.49999 0.60298 0.15535 1.00000
  Hg8 Hg 0.49998 0.10929 0.37193 1.00000
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