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ThCl2

Alexandria ALEX

Alex-ID: agm005271402 · Space group: Fd-3m (#227)

Basic Information

Formula
ThCl2
Alex-ID
agm005271402
Elements
2
Sites
12
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
317.55
ų
Cell a
7.6602
Å
Cell b
7.6602
Å
Cell c
7.6602
Å
α angle
120.06
°
β angle
120.06
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCl2
Th
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-2.0538
eV/atom
Corrected total energy
-64.3660
eV
Raw total energy
-64.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
6.4446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_113_spg109

Decomposition

ThCl4 Th

Computed at

2023-04-21 13:23:33.958827

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: agm005271402).

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 agm005271402
data_agm005271402
_cell_length_a     7.66018
_cell_length_b     7.66018
_cell_length_c     7.66018
_cell_angle_alpha  120.05954
_cell_angle_beta   120.05954
_cell_angle_gamma  89.89691
_cell_volume       317.54901
_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 0.37500 0.12500 0.25000 1.00000
  Th2 Th 0.87500 0.12500 0.75000 1.00000
  Th3 Th 0.87500 0.12500 0.25000 1.00000
  Th4 Th 0.87500 0.62500 0.75000 1.00000
  Cl1 Cl 0.13813 0.41534 0.27721 1.00000
  Cl2 Cl 0.13813 0.86093 0.72279 1.00000
  Cl3 Cl 0.16534 0.38813 0.77721 1.00000
  Cl4 Cl 0.61187 0.83466 0.22279 1.00000
  Cl5 Cl 0.61093 0.38813 0.22279 1.00000
  Cl6 Cl 0.61187 0.38907 0.77721 1.00000
  Cl7 Cl 0.58466 0.86187 0.72279 1.00000
  Cl8 Cl 0.13907 0.86187 0.27721 1.00000
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