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Li2Th(CdHg)2

Alexandria ALEX

Alex-ID: agm004548701 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Th(CdHg)2
Alex-ID
agm004548701
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.35
ų
Cell a
4.9272
Å
Cell b
4.9201
Å
Cell c
7.9775
Å
α angle
108.02
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Th(CdHg)2
Li
2.00 · 28.6%
Th
1.00 · 14.3%
Cd
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.2269
eV/atom
Corrected total energy
-15.4073
eV
Raw total energy
-15.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
2.8373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Li6CdHg5 Th2Cd3Hg ThCd2

Computed at

2022-06-22 05:41:50.364111

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: agm004548701).

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 agm004548701
data_agm004548701
_cell_length_a     4.92721
_cell_length_b     4.92013
_cell_length_c     7.97747
_cell_angle_alpha  108.02127
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04761
_cell_volume       156.34695
_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 0.14900 0.29799 0.44668 1.00000
  Li2 Li 0.85100 0.70201 0.55332 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.56919 0.13838 0.70541 1.00000
  Cd2 Cd 0.43081 0.86162 0.29459 1.00000
  Hg1 Hg 0.73118 0.46237 0.19438 1.00000
  Hg2 Hg 0.26882 0.53763 0.80562 1.00000
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