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Th(InBr3)2

Alexandria ALEX

Alex-ID: agm005223795 · Space group: C2/c (#15)

Basic Information

Formula
Th(InBr3)2
Alex-ID
agm005223795
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
616.05
ų
Cell a
8.6867
Å
Cell b
8.6867
Å
Cell c
9.1708
Å
α angle
88.18
°
β angle
88.18
°
γ angle
116.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(InBr3)2
Th
2.00 · 11.1%
In
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.2440
eV/atom
Corrected total energy
-68.3901
eV
Raw total energy
-68.3901
eV

Electronic Structure

Indirect band gap
2.6852
eV
Direct band gap
2.7448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_42_spg15

Decomposition

Th(InBr3)2

Computed at

2022-12-12 12:24:55.111749

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: agm005223795).

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 agm005223795
data_agm005223795
_cell_length_a     8.68673
_cell_length_b     8.68673
_cell_length_c     9.17081
_cell_angle_alpha  88.17953
_cell_angle_beta   88.17953
_cell_angle_gamma  116.89155
_cell_volume       616.05168
_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 0.05782 0.94218 0.75000 1.00000
  Th2 Th 0.94218 0.05782 0.25000 1.00000
  In1 In 0.31935 0.62367 0.99388 1.00000
  In2 In 0.62367 0.31935 0.49388 1.00000
  In3 In 0.68065 0.37633 0.00612 1.00000
  In4 In 0.37633 0.68065 0.50612 1.00000
  Br1 Br 0.30698 0.29766 0.25702 1.00000
  Br2 Br 0.69302 0.70234 0.74298 1.00000
  Br3 Br 0.86280 0.08957 0.94565 1.00000
  Br4 Br 0.13720 0.91043 0.05435 1.00000
  Br5 Br 0.70234 0.69302 0.24298 1.00000
  Br6 Br 0.91043 0.13720 0.55435 1.00000
  Br7 Br 0.02609 0.58078 0.77986 1.00000
  Br8 Br 0.58078 0.02609 0.27986 1.00000
  Br9 Br 0.97391 0.41922 0.22014 1.00000
  Br10 Br 0.08957 0.86280 0.44565 1.00000
  Br11 Br 0.41922 0.97391 0.72014 1.00000
  Br12 Br 0.29766 0.30698 0.75702 1.00000
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