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TaBi2Se

Alexandria ALEX

Alex-ID: agm002889873 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaBi2Se
Alex-ID
agm002889873
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
290.23
ų
Cell a
6.6116
Å
Cell b
6.6116
Å
Cell c
8.1202
Å
α angle
65.98
°
β angle
65.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBi2Se
Bi
4.00 · 50.0%
Se
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1507
eV/atom
Formation energy
0.8292
eV/atom
Corrected total energy
-39.5766
eV
Raw total energy
-39.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8781
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ta2Se3 Ta2Se Bi

Computed at

2016-03-17 06:50:42

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: agm002889873).

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 agm002889873
data_agm002889873
_cell_length_a     6.61165
_cell_length_b     6.61165
_cell_length_c     8.12021
_cell_angle_alpha  65.97654
_cell_angle_beta   65.97654
_cell_angle_gamma  90.00000
_cell_volume       290.23131
_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
  Bi1 Bi 0.65251 0.12500 0.25000 1.00000
  Bi2 Bi 0.09749 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.34749 0.75000 1.00000
  Bi4 Bi 0.87500 0.90251 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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