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LiTl3Hg3O8

Alexandria ALEX

Alex-ID: agm004683075 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiTl3Hg3O8
Alex-ID
agm004683075
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.91
ų
Cell a
6.8170
Å
Cell b
6.8457
Å
Cell c
6.6732
Å
α angle
114.97
°
β angle
90.00
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl3Hg3O8
Li
1.00 · 6.7%
Tl
3.00 · 20.0%
Hg
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.8766
eV/atom
Corrected total energy
-62.9101
eV
Raw total energy
-57.2918
eV

Electronic Structure

Indirect band gap
0.0345
eV
Direct band gap
0.0345
eV
DOS at Fermi level
0.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tl2O3 Li2HgO2 HgO

Computed at

2022-07-02 20:40:16.507598

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: agm004683075).

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 agm004683075
data_agm004683075
_cell_length_a     6.81704
_cell_length_b     6.84570
_cell_length_c     6.67324
_cell_angle_alpha  114.97306
_cell_angle_beta   90.00000
_cell_angle_gamma  119.86160
_cell_volume       235.91017
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.29098 0.58196 0.30343 1.00000
  O2 O 0.70902 0.41804 0.69657 1.00000
  O3 O 0.78363 0.56725 0.21758 1.00000
  O4 O 0.21637 0.43275 0.78242 1.00000
  O5 O 0.82250 0.09155 0.30949 1.00000
  O6 O 0.17750 0.90845 0.69051 1.00000
  O7 O 0.26906 0.09155 0.30949 1.00000
  O8 O 0.73094 0.90845 0.69051 1.00000
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