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TaBr4

Alexandria ALEX

Alex-ID: agm002201609 · Space group: I4_1/amd (#141)

Basic Information

Formula
TaBr4
Alex-ID
agm002201609
Elements
2
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
285.87
ų
Cell a
7.1882
Å
Cell b
7.1885
Å
Cell c
7.1882
Å
α angle
109.96
°
β angle
109.96
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr4
Br
8.00 · 80.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3098
eV/atom
Formation energy
-0.5947
eV/atom
Corrected total energy
-43.0353
eV
Raw total energy
-43.0353
eV

Electronic Structure

Indirect band gap
0.0349
eV
Direct band gap
0.2114
eV
DOS at Fermi level
0.7210
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4_21_spg43

Decomposition

Ta2Br5 TaBr5

Computed at

2018-11-19 08:14:25

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: agm002201609).

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 agm002201609
data_agm002201609
_cell_length_a     7.18820
_cell_length_b     7.18848
_cell_length_c     7.18823
_cell_angle_alpha  109.95765
_cell_angle_beta   109.95607
_cell_angle_gamma  108.50486
_cell_volume       285.86538
_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
  Br1 Br 0.81046 0.36173 0.05128 1.00000
  Br2 Br 0.36175 0.81047 0.55129 1.00000
  Br3 Br 0.63825 0.18953 0.44871 1.00000
  Br4 Br 0.18954 0.63827 0.94872 1.00000
  Br5 Br 0.18955 0.24082 0.55129 1.00000
  Br6 Br 0.24082 0.18955 0.05128 1.00000
  Br7 Br 0.81045 0.75918 0.44871 1.00000
  Br8 Br 0.75918 0.81045 0.94872 1.00000
  Ta1 Ta 0.12500 0.87500 0.25000 1.00000
  Ta2 Ta 0.87500 0.12500 0.75000 1.00000
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