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ThBr2

Alexandria ALEX

Alex-ID: agm005231472 · Space group: I4_1/a (#88)

Basic Information

Formula
ThBr2
Alex-ID
agm005231472
Elements
2
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
426.80
ų
Cell a
9.0972
Å
Cell b
9.0972
Å
Cell c
9.0972
Å
α angle
130.38
°
β angle
130.38
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBr2
Th
4.00 · 33.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
-1.1149
eV/atom
Corrected total energy
-56.4509
eV
Raw total energy
-56.4509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1664
Total magnetisation
0.7036
μB

Additional Information

Prototype ID

AB2_3288_spg88

Decomposition

ThBr2

Computed at

2023-04-21 12:50:25.149958

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: agm005231472).

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 agm005231472
data_agm005231472
_cell_length_a     9.09725
_cell_length_b     9.09725
_cell_length_c     9.09725
_cell_angle_alpha  130.38001
_cell_angle_beta   130.38001
_cell_angle_gamma  72.79999
_cell_volume       426.79721
_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 0.87500 0.12500 0.25000 1.00000
  Th2 Th 0.87500 0.62500 0.75000 1.00000
  Th3 Th 0.87500 0.12500 0.75000 1.00000
  Th4 Th 0.37500 0.12500 0.25000 1.00000
  Br1 Br 0.25089 0.37278 0.55335 1.00000
  Br2 Br 0.81943 0.69754 0.44665 1.00000
  Br3 Br 0.12278 0.06943 0.62189 1.00000
  Br4 Br 0.49911 0.87722 0.94665 1.00000
  Br5 Br 0.44754 0.50089 0.37811 1.00000
  Br6 Br 0.93057 0.55246 0.05335 1.00000
  Br7 Br 0.62722 0.18057 0.87811 1.00000
  Br8 Br 0.30246 0.74911 0.12189 1.00000
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