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Li2Hg2TeO6

Alexandria ALEX

Alex-ID: agm004571069 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Hg2TeO6
Alex-ID
agm004571069
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.07
ų
Cell a
5.4664
Å
Cell b
5.4664
Å
Cell c
5.9000
Å
α angle
93.45
°
β angle
93.45
°
γ angle
117.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Hg2TeO6
Li
2.00 · 18.2%
Hg
2.00 · 18.2%
Te
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.4377
eV/atom
Corrected total energy
-53.2548
eV
Raw total energy
-49.0411
eV

Electronic Structure

Indirect band gap
1.6286
eV
Direct band gap
2.0335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_365_spg12

Decomposition

Hg3TeO6 Li4TeO5 HgO

Computed at

2022-06-24 02:42:53.767084

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: agm004571069).

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 agm004571069
data_agm004571069
_cell_length_a     5.46636
_cell_length_b     5.46636
_cell_length_c     5.90004
_cell_angle_alpha  93.45422
_cell_angle_beta   93.45422
_cell_angle_gamma  117.67534
_cell_volume       155.06783
_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 0.34452 0.65548 0.50000 1.00000
  Li2 Li 0.65548 0.34452 0.50000 1.00000
  Hg1 Hg 0.83428 0.16572 0.00000 1.00000
  Hg2 Hg 0.16572 0.83428 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.72607 0.72607 0.65833 1.00000
  O2 O 0.99416 0.31072 0.69781 1.00000
  O3 O 0.27393 0.27393 0.34167 1.00000
  O4 O 0.31072 0.99416 0.69781 1.00000
  O5 O 0.00584 0.68928 0.30219 1.00000
  O6 O 0.68928 0.00584 0.30219 1.00000
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