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ThBr3

Alexandria ALEX

Alex-ID: agm002201537 · Space group: P6_3/mcm (#193)

Basic Information

Formula
ThBr3
Alex-ID
agm002201537
Elements
2
Sites
8
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
364.52
ų
Cell a
7.0158
Å
Cell b
7.7468
Å
Cell c
7.7468
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBr3
Br
6.00 · 75.0%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.5954
eV/atom
Corrected total energy
-37.6449
eV
Raw total energy
-37.6449
eV

Electronic Structure

Indirect band gap
0.4848
eV
Direct band gap
0.4960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_463_spg193

Decomposition

ThBr2 ThBr4

Computed at

2018-07-01 08:20:47

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: agm002201537).

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 agm002201537
data_agm002201537
_cell_length_a     7.01582
_cell_length_b     7.74681
_cell_length_c     7.74682
_cell_angle_alpha  120.03037
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.52066
_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 0.75000 0.69514 0.69514 1.00000
  Br2 Br 0.25000 0.30486 0.30486 1.00000
  Br3 Br 0.75000 0.99999 0.30479 1.00000
  Br4 Br 0.25000 0.69521 0.00001 1.00000
  Br5 Br 0.25000 0.00001 0.69521 1.00000
  Br6 Br 0.75000 0.30479 0.99999 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
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