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HEAS Data Platform · Materials Science Database

Bi2TeO6

Alexandria ALEX

Alex-ID: agm017366289 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Bi2TeO6
Alex-ID
agm017366289
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
308.37
ų
Cell a
5.6298
Å
Cell b
6.2100
Å
Cell c
8.8203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2TeO6
Bi
4.00 · 22.2%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-1.6376
eV/atom
Corrected total energy
-110.7826
eV
Raw total energy
-102.3551
eV

Electronic Structure

Indirect band gap
2.1585
eV
Direct band gap
2.5166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Bi2TeO6

Computed at

2024-12-11 17:55:19

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: agm017366289).

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 agm017366289
data_agm017366289
_cell_length_a     5.62981
_cell_length_b     6.20999
_cell_length_c     8.82033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.36821
_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 0.50000 0.00000 0.28528 1.00000
  Bi2 Bi 0.00000 0.50000 0.21472 1.00000
  Bi3 Bi 0.00000 0.50000 0.78528 1.00000
  Bi4 Bi 0.50000 0.00000 0.71472 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.36041 0.31727 0.84252 1.00000
  O2 O 0.36041 0.31727 0.15748 1.00000
  O3 O 0.30345 0.15752 0.50000 1.00000
  O4 O 0.19655 0.65752 0.00000 1.00000
  O5 O 0.13959 0.81727 0.34252 1.00000
  O6 O 0.13959 0.81727 0.65748 1.00000
  O7 O 0.63959 0.68273 0.15748 1.00000
  O8 O 0.63959 0.68273 0.84252 1.00000
  O9 O 0.69655 0.84248 0.50000 1.00000
  O10 O 0.80345 0.34248 0.00000 1.00000
  O11 O 0.86041 0.18273 0.65748 1.00000
  O12 O 0.86041 0.18273 0.34252 1.00000
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