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LiPa2(HgTe2)3

Alexandria ALEX

Alex-ID: agm004644841 · Space group: C2/m (#12)

Basic Information

Formula
LiPa2(HgTe2)3
Alex-ID
agm004644841
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.37
ų
Cell a
7.4110
Å
Cell b
7.4110
Å
Cell c
8.8731
Å
α angle
96.27
°
β angle
96.27
°
γ angle
117.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPa2(HgTe2)3
Li
1.00 · 8.3%
Pa
2.00 · 16.7%
Hg
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.4938
eV/atom
Corrected total energy
-46.7700
eV
Raw total energy
-46.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

LiPaTe3 PaTe3 Hg

Computed at

2022-06-27 21:03:16.358301

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: agm004644841).

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 agm004644841
data_agm004644841
_cell_length_a     7.41097
_cell_length_b     7.41097
_cell_length_c     8.87305
_cell_angle_alpha  96.27475
_cell_angle_beta   96.27475
_cell_angle_gamma  117.05925
_cell_volume       424.36720
_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 0.00000 1.00000
  Pa1 Pa 0.32878 0.67122 0.00000 1.00000
  Pa2 Pa 0.67122 0.32878 0.00000 1.00000
  Hg1 Hg 0.16409 0.83591 0.50000 1.00000
  Hg2 Hg 0.83591 0.16409 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.94264 0.60848 0.80536 1.00000
  Te2 Te 0.67976 0.67976 0.21964 1.00000
  Te3 Te 0.05736 0.39152 0.19464 1.00000
  Te4 Te 0.60848 0.94264 0.80536 1.00000
  Te5 Te 0.32024 0.32024 0.78036 1.00000
  Te6 Te 0.39152 0.05736 0.19464 1.00000
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