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TaSe3Br

Alexandria ALEX

Alex-ID: agm003716640 · Space group: C2/m (#12)

Basic Information

Formula
TaSe3Br
Alex-ID
agm003716640
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.00
ų
Cell a
4.8366
Å
Cell b
8.1381
Å
Cell c
11.3886
Å
α angle
115.02
°
β angle
90.02
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSe3Br
Ta
2.00 · 20.0%
Se
6.00 · 60.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-51.7220
eV
Raw total energy
-51.7220
eV

Electronic Structure

Indirect band gap
1.5612
eV
Direct band gap
1.5739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7200_spg12

Decomposition

TaSe3 Ta3(Se4Br3)2 Ta2Se8Br

Computed at

2022-04-17 22:02:08.474821

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: agm003716640).

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 agm003716640
data_agm003716640
_cell_length_a     4.83664
_cell_length_b     8.13807
_cell_length_c     11.38856
_cell_angle_alpha  115.01749
_cell_angle_beta   90.01889
_cell_angle_gamma  107.18247
_cell_volume       383.99503
_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 0.15382 0.30715 0.85078 1.00000
  Ta2 Ta 0.84618 0.69285 0.14922 1.00000
  Se1 Se 0.11201 0.22215 0.61450 1.00000
  Se2 Se 0.72200 0.44401 0.89401 1.00000
  Se3 Se 0.99999 0.00221 0.17601 1.00000
  Se4 Se 0.88799 0.77785 0.38550 1.00000
  Se5 Se 0.00001 0.99779 0.82399 1.00000
  Se6 Se 0.27800 0.55599 0.10599 1.00000
  Br1 Br 0.27728 0.55478 0.66794 1.00000
  Br2 Br 0.72272 0.44522 0.33206 1.00000
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