Navigation

HEAS Data Platform · Materials Science Database

TaBr4

Alexandria ALEX

Alex-ID: agm005407556 · Space group: I4/m (#87)

Basic Information

Formula
TaBr4
Alex-ID
agm005407556
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
161.75
ų
Cell a
7.2487
Å
Cell b
7.2487
Å
Cell c
7.2487
Å
α angle
92.86
°
β angle
92.86
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr4
Ta
1.00 · 20.0%
Br
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3279
eV/atom
Formation energy
-0.5766
eV/atom
Corrected total energy
-21.4270
eV
Raw total energy
-21.4270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8414
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Ta2Br5 TaBr5

Computed at

2023-03-17 11:00:40.557250

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: agm005407556).

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 agm005407556
data_agm005407556
_cell_length_a     7.24871
_cell_length_b     7.24871
_cell_length_c     7.24871
_cell_angle_alpha  92.86350
_cell_angle_beta   92.86350
_cell_angle_gamma  154.16948
_cell_volume       161.75299
_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
  Br1 Br 0.71647 0.45221 0.16868 1.00000
  Br2 Br 0.45221 0.28353 0.73573 1.00000
  Br3 Br 0.28353 0.54779 0.83132 1.00000
  Br4 Br 0.54779 0.71647 0.26427 1.00000
Get direct link