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ThSeBr3

Alexandria ALEX

Alex-ID: agm003726554 · Space group: Ima2 (#46)

Basic Information

Formula
ThSeBr3
Alex-ID
agm003726554
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
499.11
ų
Cell a
8.8155
Å
Cell b
8.8155
Å
Cell c
8.8155
Å
α angle
114.45
°
β angle
94.37
°
γ angle
120.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSeBr3
Th
2.00 · 20.0%
Se
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
-1.2793
eV/atom
Corrected total energy
-44.6562
eV
Raw total energy
-44.6562
eV

Electronic Structure

Indirect band gap
0.4655
eV
Direct band gap
0.4872
eV
DOS at Fermi level
-0.4476
Total magnetisation
1.8980
μB

Additional Information

Prototype ID

ABC3_7016_spg46

Decomposition

Th(SeBr)2 ThBr4

Computed at

2022-04-18 00:16:00.296737

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: agm003726554).

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 agm003726554
data_agm003726554
_cell_length_a     8.81555
_cell_length_b     8.81555
_cell_length_c     8.81555
_cell_angle_alpha  114.45170
_cell_angle_beta   94.37428
_cell_angle_gamma  120.65068
_cell_volume       499.11082
_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 0.57671 0.05786 0.01885 1.00000
  Th2 Th 0.03902 0.55786 0.98116 1.00000
  Se1 Se 0.45021 0.78918 0.16103 1.00000
  Se2 Se 0.62815 0.28918 0.83897 1.00000
  Br1 Br 0.92906 0.21199 0.65877 1.00000
  Br2 Br 0.92906 0.77029 0.21707 1.00000
  Br3 Br 0.55322 0.71199 0.78293 1.00000
  Br4 Br 0.99348 0.32896 0.16452 1.00000
  Br5 Br 0.55322 0.27029 0.34123 1.00000
  Br6 Br 0.16445 0.82896 0.83548 1.00000
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