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ThInBr3

Alexandria ALEX

Alex-ID: agm002201489 · Space group: Pmma (#51)

Basic Information

Formula
ThInBr3
Alex-ID
agm002201489
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
361.34
ų
Cell a
3.6038
Å
Cell b
9.4799
Å
Cell c
11.4425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThInBr3
Br
6.00 · 60.0%
Th
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3043
eV/atom
Formation energy
-1.0449
eV/atom
Corrected total energy
-40.8701
eV
Raw total energy
-40.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_910_spg11

Decomposition

ThIn3 ThBr4 In

Computed at

2018-07-09 17:39:26

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: agm002201489).

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 agm002201489
data_agm002201489
_cell_length_a     3.60380
_cell_length_b     9.47993
_cell_length_c     11.44246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.43136
_cell_volume       361.33947
_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
  Br1 Br 0.73045 0.73144 0.46639 1.00000
  Br2 Br 0.26955 0.26856 0.53361 1.00000
  Br3 Br 0.26955 0.26856 0.96639 1.00000
  Br4 Br 0.73045 0.73144 0.03361 1.00000
  Br5 Br 0.43541 0.93478 0.75000 1.00000
  Br6 Br 0.56459 0.06522 0.25000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  In1 In 0.52809 0.52788 0.75000 1.00000
  In2 In 0.47191 0.47212 0.25000 1.00000
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