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TaBr5

Alexandria ALEX

Alex-ID: agm005456652 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TaBr5
Alex-ID
agm005456652
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.47
ų
Cell a
12.7910
Å
Cell b
12.7910
Å
Cell c
5.1341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr5
Ta
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.8277
eV/atom
Formation energy
-0.0846
eV/atom
Corrected total energy
-20.7243
eV
Raw total energy
-20.7243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
2.8521
Total magnetisation
0.7073
μB

Additional Information

Prototype ID

AB5_184_spg38

Decomposition

TaBr5

Computed at

2023-03-19 06:17:26.051522

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: agm005456652).

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 agm005456652
data_agm005456652
_cell_length_a     12.79100
_cell_length_b     12.79100
_cell_length_c     5.13413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.05249
_cell_volume       202.46613
_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 0.50000 1.00000
  Br1 Br 0.82911 0.17089 0.00000 1.00000
  Br2 Br 0.17089 0.82911 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.41798 0.58202 0.50000 1.00000
  Br5 Br 0.58202 0.41798 0.50000 1.00000
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