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Th(BrCl3)2

Alexandria ALEX

Alex-ID: agm005685108 · Space group: C2/m (#12)

Basic Information

Formula
Th(BrCl3)2
Alex-ID
agm005685108
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.57
ų
Cell a
7.5663
Å
Cell b
7.1922
Å
Cell c
7.5838
Å
α angle
61.69
°
β angle
93.91
°
γ angle
98.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(BrCl3)2
Th
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-1.5383
eV/atom
Corrected total energy
-32.1361
eV
Raw total energy
-32.1361
eV

Electronic Structure

Indirect band gap
2.2096
eV
Direct band gap
2.2697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2066_spg12

Decomposition

BrCl ThCl4

Computed at

2023-07-06 18:11:59.015311

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: agm005685108).

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 agm005685108
data_agm005685108
_cell_length_a     7.56629
_cell_length_b     7.19223
_cell_length_c     7.58379
_cell_angle_alpha  61.69371
_cell_angle_beta   93.91273
_cell_angle_gamma  98.27378
_cell_volume       359.56814
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.84948 0.30104 1.00000
  Br2 Br 0.50000 0.15052 0.69896 1.00000
  Cl1 Cl 0.19325 0.00009 0.69721 1.00000
  Cl2 Cl 0.80675 0.99991 0.30279 1.00000
  Cl3 Cl 0.20371 0.31916 0.00000 1.00000
  Cl4 Cl 0.19325 0.69730 0.30279 1.00000
  Cl5 Cl 0.80675 0.30270 0.69721 1.00000
  Cl6 Cl 0.79629 0.68084 1.00000 1.00000
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