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Th2Cl13

Alexandria ALEX

Alex-ID: agm003286161 · Space group: P-1 (#2)

Basic Information

Formula
Th2Cl13
Alex-ID
agm003286161
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
543.61
ų
Cell a
5.6376
Å
Cell b
8.9165
Å
Cell c
12.0665
Å
α angle
110.79
°
β angle
106.18
°
γ angle
81.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cl13
Th
2.00 · 13.3%
Cl
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8390
eV/atom
Corrected total energy
-58.7303
eV
Raw total energy
-58.7303
eV

Electronic Structure

Indirect band gap
0.3897
eV
Direct band gap
0.4038
eV
DOS at Fermi level
0.3485
Total magnetisation
0.9290
μB

Additional Information

Prototype ID

A2B13_50_spg2

Decomposition

Th2Cl13

Computed at

2022-01-14 11:47:55.598707

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: agm003286161).

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 agm003286161
data_agm003286161
_cell_length_a     5.63758
_cell_length_b     8.91653
_cell_length_c     12.06649
_cell_angle_alpha  110.79355
_cell_angle_beta   106.18124
_cell_angle_gamma  81.21649
_cell_volume       543.60591
_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 0.89528 0.87407 0.74314 1.00000
  Th2 Th 0.10472 0.12593 0.25686 1.00000
  Cl1 Cl 0.62602 0.49518 0.07916 1.00000
  Cl2 Cl 0.37398 0.50482 0.92084 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.13277 0.96552 0.56468 1.00000
  Cl5 Cl 0.86723 0.03448 0.43532 1.00000
  Cl6 Cl 0.96629 0.58270 0.78319 1.00000
  Cl7 Cl 0.03371 0.41730 0.21681 1.00000
  Cl8 Cl 0.70114 0.69306 0.52579 1.00000
  Cl9 Cl 0.29886 0.30694 0.47421 1.00000
  Cl10 Cl 0.40750 0.86131 0.77902 1.00000
  Cl11 Cl 0.59250 0.13869 0.22098 1.00000
  Cl12 Cl 0.72801 0.16184 0.75063 1.00000
  Cl13 Cl 0.27199 0.83816 0.24937 1.00000
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