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Th2HBr4

Alexandria ALEX

Alex-ID: agm073029673 · Space group: I4_1/a (#88)

Basic Information

Formula
Th2HBr4
Alex-ID
agm073029673
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
416.57
ų
Cell a
8.9959
Å
Cell b
8.9959
Å
Cell c
8.9959
Å
α angle
130.04
°
β angle
130.04
°
γ angle
73.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2HBr4
Th
4.00 · 28.6%
H
2.00 · 14.3%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
-1.0911
eV/atom
Corrected total energy
-64.8273
eV
Raw total energy
-64.8273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.6671
Total magnetisation
2.0498
μB

Additional Information

Prototype ID

AB2C4_3213_spg122

Decomposition

Th(HBr)2 ThBr2

Computed at

2024-10-29 00:35:50

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: agm073029673).

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 agm073029673
data_agm073029673
_cell_length_a     8.99590
_cell_length_b     8.99590
_cell_length_c     8.99590
_cell_angle_alpha  130.03739
_cell_angle_beta   130.03739
_cell_angle_gamma  73.34700
_cell_volume       416.56680
_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 0.37500 0.12500 0.25000 1.00000
  Th2 Th 0.87500 0.12500 0.25000 1.00000
  Th3 Th 0.87500 0.12500 0.75000 1.00000
  Th4 Th 0.87500 0.62500 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.93644 0.87393 0.37744 1.00000
  Br2 Br 0.62393 0.74649 0.43748 1.00000
  Br3 Br 0.49649 0.55900 0.62256 1.00000
  Br4 Br 0.30900 0.18644 0.56252 1.00000
  Br5 Br 0.81356 0.37607 0.12256 1.00000
  Br6 Br 0.12607 0.50351 0.06252 1.00000
  Br7 Br 0.25351 0.69100 0.87744 1.00000
  Br8 Br 0.44100 0.06356 0.93748 1.00000
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