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Ta(SeBr)2

Alexandria ALEX

Alex-ID: agm002185076 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ta(SeBr)2
Alex-ID
agm002185076
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.72
ų
Cell a
6.7354
Å
Cell b
6.7818
Å
Cell c
8.1389
Å
α angle
68.76
°
β angle
69.12
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(SeBr)2
Se
4.00 · 40.0%
Br
4.00 · 40.0%
Ta
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.6993
eV/atom
Corrected total energy
-51.3522
eV
Raw total energy
-51.3522
eV

Electronic Structure

Indirect band gap
0.8795
eV
Direct band gap
0.9614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_112_spg2

Decomposition

TaSe3 Ta3(Se4Br3)2 TaBr5

Computed at

2018-06-09 21:20:14

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: agm002185076).

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 agm002185076
data_agm002185076
_cell_length_a     6.73541
_cell_length_b     6.78179
_cell_length_c     8.13889
_cell_angle_alpha  68.75731
_cell_angle_beta   69.12149
_cell_angle_gamma  60.29957
_cell_volume       293.71694
_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
  Se1 Se 0.73863 0.03506 0.88079 1.00000
  Se2 Se 0.26137 0.96494 0.11921 1.00000
  Se3 Se 0.07276 0.08775 0.70245 1.00000
  Se4 Se 0.92724 0.91225 0.29755 1.00000
  Br1 Br 0.57590 0.64113 0.79219 1.00000
  Br2 Br 0.42410 0.35887 0.20781 1.00000
  Br3 Br 0.84365 0.51883 0.20771 1.00000
  Br4 Br 0.15635 0.48117 0.79229 1.00000
  Ta1 Ta 0.87520 0.25022 0.99993 1.00000
  Ta2 Ta 0.12480 0.74978 0.00007 1.00000
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