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TaInBr5

Alexandria ALEX

Alex-ID: agm005753013 · Space group: Cc (#9)

Basic Information

Formula
TaInBr5
Alex-ID
agm005753013
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
489.20
ų
Cell a
7.5357
Å
Cell b
7.5357
Å
Cell c
10.9879
Å
α angle
72.68
°
β angle
72.68
°
γ angle
112.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaInBr5
Ta
2.00 · 14.3%
In
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.7518
eV/atom
Corrected total energy
-56.4991
eV
Raw total energy
-56.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.7036
Total magnetisation
2.0038
μB

Additional Information

Prototype ID

ABC5_793_spg9

Decomposition

TaInBr6 In2Br3 Ta2Br5

Computed at

2023-07-13 22:44:58.074517

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: agm005753013).

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 agm005753013
data_agm005753013
_cell_length_a     7.53566
_cell_length_b     7.53566
_cell_length_c     10.98786
_cell_angle_alpha  72.68210
_cell_angle_beta   72.68206
_cell_angle_gamma  112.09019
_cell_volume       489.20452
_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 0.00076 0.00140 0.99875 1.00000
  Ta2 Ta 0.50140 0.50076 0.49875 1.00000
  In1 In 0.13929 0.34545 0.25540 1.00000
  In2 In 0.84545 0.63929 0.75540 1.00000
  Br1 Br 0.33624 0.19376 0.03140 1.00000
  Br2 Br 0.32266 0.67271 0.38565 1.00000
  Br3 Br 0.69376 0.83624 0.53140 1.00000
  Br4 Br 0.83814 0.66611 0.24900 1.00000
  Br5 Br 0.82901 0.18163 0.11126 1.00000
  Br6 Br 0.17271 0.82266 0.88565 1.00000
  Br7 Br 0.16611 0.33814 0.74900 1.00000
  Br8 Br 0.30891 0.16392 0.46855 1.00000
  Br9 Br 0.68163 0.32901 0.61126 1.00000
  Br10 Br 0.66392 0.80891 0.96855 1.00000
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