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TaI3Br5

Alexandria ALEX

Alex-ID: agm072777151 · Space group: P1 (#1)

Basic Information

Formula
TaI3Br5
Alex-ID
agm072777151
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
466.48
ų
Cell a
5.1672
Å
Cell b
7.8039
Å
Cell c
12.0049
Å
α angle
76.04
°
β angle
92.96
°
γ angle
96.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaI3Br5
Ta
1.00 · 11.1%
I
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
-0.3525
eV/atom
Corrected total energy
-28.0402
eV
Raw total energy
-28.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
2.7958
Total magnetisation
0.9972
μB

Additional Information

Prototype ID

AB3C5_691_spg44

Decomposition

I TaBr5

Computed at

2024-09-23 18:41:52.534525

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: agm072777151).

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 agm072777151
data_agm072777151
_cell_length_a     5.16715
_cell_length_b     7.80390
_cell_length_c     12.00486
_cell_angle_alpha  76.03530
_cell_angle_beta   92.95760
_cell_angle_gamma  96.63974
_cell_volume       466.48417
_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 0.99779 0.11046 0.00008 1.00000
  I1 I 0.00175 0.47988 0.50009 1.00000
  I2 I 0.50160 0.97996 0.49984 1.00000
  I3 I 0.05738 0.45356 0.99907 1.00000
  Br1 Br 0.49627 0.10174 0.00026 1.00000
  Br2 Br 0.26648 0.67655 0.63802 1.00000
  Br3 Br 0.73663 0.28348 0.36201 1.00000
  Br4 Br 0.98150 0.89022 0.18420 1.00000
  Br5 Br 0.96061 0.02416 0.81643 1.00000
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