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TaHBr6

Alexandria ALEX

Alex-ID: agm003762811 · Space group: P-1 (#2)

Basic Information

Formula
TaHBr6
Alex-ID
agm003762811
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.31
ų
Cell a
8.6959
Å
Cell b
7.0043
Å
Cell c
11.8070
Å
α angle
40.73
°
β angle
37.18
°
γ angle
54.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHBr6
Ta
1.00 · 12.5%
H
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.7263
eV/atom
Corrected total energy
-30.9402
eV
Raw total energy
-30.9402
eV

Electronic Structure

Indirect band gap
1.7714
eV
Direct band gap
1.8419
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_407_spg2

Decomposition

HBr TaBr5

Computed at

2022-04-20 04:06:39.030853

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: agm003762811).

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 agm003762811
data_agm003762811
_cell_length_a     8.69589
_cell_length_b     7.00434
_cell_length_c     11.80697
_cell_angle_alpha  40.72843
_cell_angle_beta   37.18352
_cell_angle_gamma  54.09179
_cell_volume       283.31493
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.20322 0.53192 0.60215 1.00000
  Br2 Br 0.84333 0.97780 0.90289 1.00000
  Br3 Br 0.59715 0.22288 0.19529 1.00000
  Br4 Br 0.15667 0.02220 0.09711 1.00000
  Br5 Br 0.79678 0.46808 0.39785 1.00000
  Br6 Br 0.40285 0.77712 0.80471 1.00000
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