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Th3(Br2Cl)2

Alexandria ALEX

Alex-ID: agm005652988 · Space group: P-6m2 (#187)

Basic Information

Formula
Th3(Br2Cl)2
Alex-ID
agm005652988
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
375.62
ų
Cell a
3.7966
Å
Cell b
3.7966
Å
Cell c
30.0912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(Br2Cl)2
Th
3.00 · 33.3%
Br
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-1.6427
eV/atom
Corrected total energy
-46.2503
eV
Raw total energy
-46.2503
eV

Electronic Structure

Indirect band gap
0.0806
eV
Direct band gap
0.4434
eV
DOS at Fermi level
3.3140
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C4_148_spg187

Decomposition

ThBr2 Th ThCl4

Computed at

2023-06-26 20:30:05.942834

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: agm005652988).

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 agm005652988
data_agm005652988
_cell_length_a     3.79656
_cell_length_b     3.79656
_cell_length_c     30.09122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       375.62230
_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 1.00000 0.00000 0.26109 1.00000
  Th2 Th 0.00000 1.00000 0.73891 1.00000
  Th3 Th 0.66667 0.33333 0.00000 1.00000
  Br1 Br 0.66667 0.33333 0.33152 1.00000
  Br2 Br 0.66667 0.33333 0.80937 1.00000
  Br3 Br 0.66667 0.33333 0.19063 1.00000
  Br4 Br 0.66667 0.33333 0.66848 1.00000
  Cl1 Cl 1.00000 0.00000 0.93672 1.00000
  Cl2 Cl 0.00000 1.00000 0.06328 1.00000
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