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TbBiSeO2

Alexandria ALEX

Alex-ID: agm005010032 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbBiSeO2
Alex-ID
agm005010032
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
198.64
ų
Cell a
4.0485
Å
Cell b
6.5821
Å
Cell c
7.7449
Å
α angle
105.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBiSeO2
Tb
2.00 · 20.0%
Bi
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-2.3186
eV/atom
Corrected total energy
-67.0263
eV
Raw total energy
-64.2171
eV

Electronic Structure

Indirect band gap
2.2144
eV
Direct band gap
2.5304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Bi2SeO2 Bi2Se3 Tb2O3

Computed at

2022-07-04 22:13:39.918596

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: agm005010032).

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 agm005010032
data_agm005010032
_cell_length_a     4.04846
_cell_length_b     6.58207
_cell_length_c     7.74487
_cell_angle_alpha  105.74224
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.63845
_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 0.68235 0.92449 1.00000
  Tb2 Tb 0.75000 0.31765 0.07551 1.00000
  Bi1 Bi 0.25000 0.69121 0.41163 1.00000
  Bi2 Bi 0.75000 0.30879 0.58837 1.00000
  Se1 Se 0.25000 0.05558 0.78473 1.00000
  Se2 Se 0.75000 0.94442 0.21527 1.00000
  O1 O 0.75000 0.50471 0.37800 1.00000
  O2 O 0.25000 0.49529 0.62200 1.00000
  O3 O 0.75000 0.52084 0.87571 1.00000
  O4 O 0.25000 0.47916 0.12429 1.00000
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