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TaSeBr

Alexandria ALEX

Alex-ID: agm003600540 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TaSeBr
Alex-ID
agm003600540
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
157.25
ų
Cell a
3.3867
Å
Cell b
6.0333
Å
Cell c
7.9785
Å
α angle
105.27
°
β angle
90.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSeBr
Ta
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.7176
eV/atom
Corrected total energy
-38.3376
eV
Raw total energy
-38.3376
eV

Electronic Structure

Indirect band gap
0.3588
eV
Direct band gap
0.6043
eV
DOS at Fermi level
0.0335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_148_spg11

Decomposition

Ta25Se48 Ta2Se3 Ta2Br5

Computed at

2022-03-10 01:15:16.251907

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: agm003600540).

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 agm003600540
data_agm003600540
_cell_length_a     3.38669
_cell_length_b     6.03327
_cell_length_c     7.97854
_cell_angle_alpha  105.27372
_cell_angle_beta   90.86112
_cell_angle_gamma  89.99891
_cell_volume       157.24639
_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 0.25010 0.20440 0.00214 1.00000
  Ta2 Ta 0.74990 0.79560 0.99786 1.00000
  Se1 Se 0.74323 0.35364 0.80697 1.00000
  Se2 Se 0.25677 0.64636 0.19303 1.00000
  Br1 Br 0.24082 0.82129 0.73945 1.00000
  Br2 Br 0.75918 0.17871 0.26055 1.00000
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