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TbBiSe3

Alexandria ALEX

Alex-ID: agm005829902 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbBiSe3
Alex-ID
agm005829902
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
316.50
ų
Cell a
4.1684
Å
Cell b
7.2520
Å
Cell c
10.7083
Å
α angle
102.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBiSe3
Tb
2.00 · 20.0%
Bi
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.1140
eV/atom
Corrected total energy
-49.1099
eV
Raw total energy
-49.1099
eV

Electronic Structure

Indirect band gap
1.4517
eV
Direct band gap
1.5280
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6539_spg11

Decomposition

Bi2Se3 Tb2Se3

Computed at

2023-07-05 18:33:05.116948

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: agm005829902).

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 agm005829902
data_agm005829902
_cell_length_a     4.16841
_cell_length_b     7.25204
_cell_length_c     10.70830
_cell_angle_alpha  102.11522
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.49688
_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
  Tb1 Tb 0.25000 0.73410 0.97837 1.00000
  Tb2 Tb 0.75000 0.26590 0.02163 1.00000
  Bi1 Bi 0.25000 0.86007 0.35014 1.00000
  Bi2 Bi 0.75000 0.13993 0.64986 1.00000
  Se1 Se 0.25000 0.05225 0.85604 1.00000
  Se2 Se 0.75000 0.94775 0.14396 1.00000
  Se3 Se 0.25000 0.48296 0.15965 1.00000
  Se4 Se 0.75000 0.51704 0.84035 1.00000
  Se5 Se 0.25000 0.24577 0.49850 1.00000
  Se6 Se 0.75000 0.75423 0.50150 1.00000
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