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ThHgCl14

Alexandria ALEX

Alex-ID: agm005803466 · Space group: Cm (#8)

Basic Information

Formula
ThHgCl14
Alex-ID
agm005803466
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
680.73
ų
Cell a
9.1715
Å
Cell b
9.1713
Å
Cell c
8.9592
Å
α angle
74.96
°
β angle
105.04
°
γ angle
80.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHgCl14
Th
1.00 · 6.3%
Hg
1.00 · 6.3%
Cl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2152
eV/atom
Corrected total energy
-44.7799
eV
Raw total energy
-44.7799
eV

Electronic Structure

Indirect band gap
1.1762
eV
Direct band gap
1.1829
eV
DOS at Fermi level
-0.0337
Total magnetisation
0.2810
μB

Additional Information

Prototype ID

ABC14_43_spg8

Decomposition

ThHgCl14

Computed at

2023-07-19 02:04:01.642342

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: agm005803466).

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 agm005803466
data_agm005803466
_cell_length_a     9.17146
_cell_length_b     9.17135
_cell_length_c     8.95925
_cell_angle_alpha  74.95587
_cell_angle_beta   105.04445
_cell_angle_gamma  80.52201
_cell_volume       680.72911
_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
  Th1 Th 0.71404 0.28597 0.05368 1.00000
  Hg1 Hg 0.34146 0.65854 0.95932 1.00000
  Cl1 Cl 0.32372 0.67628 0.42905 1.00000
  Cl2 Cl 0.85588 0.14411 0.35997 1.00000
  Cl3 Cl 0.89585 0.48276 0.04722 1.00000
  Cl4 Cl 0.86902 0.59940 0.44165 1.00000
  Cl5 Cl 0.51725 0.10415 0.04722 1.00000
  Cl6 Cl 0.40060 0.13098 0.44165 1.00000
  Cl7 Cl 0.80874 0.04779 0.87364 1.00000
  Cl8 Cl 0.72165 0.80042 0.28447 1.00000
  Cl9 Cl 0.95221 0.19126 0.87364 1.00000
  Cl10 Cl 0.19958 0.27835 0.28447 1.00000
  Cl11 Cl 0.15172 0.84828 0.74682 1.00000
  Cl12 Cl 0.19880 0.80121 0.19616 1.00000
  Cl13 Cl 0.51667 0.48333 0.77286 1.00000
  Cl14 Cl 0.53281 0.46719 0.18817 1.00000
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