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Th4B2Br5

Alexandria ALEX

Alex-ID: agm005662494 · Space group: Immm (#71)

Basic Information

Formula
Th4B2Br5
Alex-ID
agm005662494
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
300.24
ų
Cell a
3.7791
Å
Cell b
8.5883
Å
Cell c
10.3721
Å
α angle
114.46
°
β angle
100.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4B2Br5
Th
4.00 · 36.4%
B
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-1.0842
eV/atom
Corrected total energy
-63.3354
eV
Raw total energy
-63.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5306
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_4_spg71

Decomposition

Th2BBr2 Th4BBr6 ThB4

Computed at

2023-06-21 10:44:28.117686

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: agm005662494).

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 agm005662494
data_agm005662494
_cell_length_a     3.77914
_cell_length_b     8.58834
_cell_length_c     10.37208
_cell_angle_alpha  114.45713
_cell_angle_beta   100.49666
_cell_angle_gamma  90.00000
_cell_volume       300.23544
_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 0.30158 0.00000 1.00000
  Th2 Th 0.67314 0.67314 0.34629 1.00000
  Th3 Th 1.00000 0.69842 1.00000 1.00000
  Th4 Th 0.32686 0.32686 0.65371 1.00000
  B1 B 0.45542 0.45542 0.91084 1.00000
  B2 B 0.54458 0.54458 0.08916 1.00000
  Br1 Br 0.83514 0.05385 0.67028 1.00000
  Br2 Br 0.83514 0.61643 0.67028 1.00000
  Br3 Br 0.16486 0.38357 0.32972 1.00000
  Br4 Br 0.16486 0.94615 0.32972 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
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