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TaBr4

Alexandria ALEX

Alex-ID: agm005407564 · Space group: Im-3m (#229)

Basic Information

Formula
TaBr4
Alex-ID
agm005407564
Elements
2
Sites
5
Space group
Im-3m (#229)
Crystal system
cubic
Volume
138.64
ų
Cell a
5.6472
Å
Cell b
5.6472
Å
Cell c
5.6472
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

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

Energy & Stability

Energy above hull
0.9367
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-18.3831
eV
Raw total energy
-18.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8381
Total magnetisation
1.0581
μB

Additional Information

Prototype ID

AB4_45_spg229

Decomposition

Ta2Br5 TaBr5

Computed at

2023-03-17 10:55:23.339151

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: agm005407564).

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 agm005407564
data_agm005407564
_cell_length_a     5.64721
_cell_length_b     5.64721
_cell_length_c     5.64721
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       138.63706
_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 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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