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Th(GaBr3)2

Alexandria ALEX

Alex-ID: agm017492910 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Th(GaBr3)2
Alex-ID
agm017492910
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
706.01
ų
Cell a
7.2356
Å
Cell b
7.2356
Å
Cell c
13.4852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(GaBr3)2
Th
2.00 · 11.1%
Ga
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.2103
eV/atom
Corrected total energy
-68.8212
eV
Raw total energy
-68.8212
eV

Electronic Structure

Indirect band gap
2.9437
eV
Direct band gap
2.9586
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

Th(GaBr3)2

Computed at

2025-03-11 04:59:36

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: agm017492910).

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 agm017492910
data_agm017492910
_cell_length_a     7.23563
_cell_length_b     7.23563
_cell_length_c     13.48519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       706.00850
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.33118 1.00000
  Ga2 Ga 0.50000 0.50000 0.83118 1.00000
  Ga3 Ga 0.50000 0.50000 0.16882 1.00000
  Ga4 Ga 0.00000 0.00000 0.66882 1.00000
  Br1 Br 0.31089 0.31089 0.34334 1.00000
  Br2 Br 0.68911 0.68911 0.34334 1.00000
  Br3 Br 0.18911 0.81089 0.84334 1.00000
  Br4 Br 0.81089 0.18911 0.84334 1.00000
  Br5 Br 0.18911 0.81089 0.15666 1.00000
  Br6 Br 0.81089 0.18911 0.15666 1.00000
  Br7 Br 0.31089 0.31089 0.65666 1.00000
  Br8 Br 0.68911 0.68911 0.65666 1.00000
  Br9 Br 0.27814 0.27814 0.00000 1.00000
  Br10 Br 0.72186 0.72186 0.00000 1.00000
  Br11 Br 0.22186 0.77814 0.50000 1.00000
  Br12 Br 0.77814 0.22186 0.50000 1.00000
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