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ThBr4

Alexandria ALEX

Alex-ID: agm005544367 · Space group: C2/c (#15)

Basic Information

Formula
ThBr4
Alex-ID
agm005544367
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
467.99
ų
Cell a
8.3792
Å
Cell b
7.4414
Å
Cell c
9.5631
Å
α angle
77.67
°
β angle
64.02
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBr4
Th
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-1.6900
eV/atom
Corrected total energy
-45.1279
eV
Raw total energy
-45.1279
eV

Electronic Structure

Indirect band gap
3.3819
eV
Direct band gap
3.3895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_15_spg2

Decomposition

ThBr4

Computed at

2023-05-28 23:31:33.204420

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: agm005544367).

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 agm005544367
data_agm005544367
_cell_length_a     8.37924
_cell_length_b     7.44139
_cell_length_c     9.56308
_cell_angle_alpha  77.66593
_cell_angle_beta   64.01703
_cell_angle_gamma  60.81827
_cell_volume       467.98555
_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 0.07763 0.25000 0.84473 1.00000
  Th2 Th 0.92237 0.75000 0.15527 1.00000
  Br1 Br 0.42717 0.24706 0.63948 1.00000
  Br2 Br 0.93335 0.25294 0.63948 1.00000
  Br3 Br 0.15863 0.30563 0.10589 1.00000
  Br4 Br 0.73548 0.19437 0.10589 1.00000
  Br5 Br 0.84137 0.69437 0.89411 1.00000
  Br6 Br 0.26452 0.80563 0.89411 1.00000
  Br7 Br 0.06665 0.74706 0.36052 1.00000
  Br8 Br 0.57283 0.75294 0.36052 1.00000
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