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TcBiO5

Alexandria ALEX

Alex-ID: agm003758397 · Space group: C2/c (#15)

Basic Information

Formula
TcBiO5
Alex-ID
agm003758397
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.27
ų
Cell a
5.5732
Å
Cell b
5.5732
Å
Cell c
7.5561
Å
α angle
70.23
°
β angle
70.23
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcBiO5
Tc
2.00 · 14.3%
Bi
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-1.6579
eV/atom
Corrected total energy
-101.2860
eV
Raw total energy
-94.2631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0306
eV
DOS at Fermi level
1.9225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_459_spg15

Decomposition

TcBi3O8 Tc3BiO12

Computed at

2022-04-19 19:14:19.803958

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: agm003758397).

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 agm003758397
data_agm003758397
_cell_length_a     5.57323
_cell_length_b     5.57323
_cell_length_c     7.55613
_cell_angle_alpha  70.23151
_cell_angle_beta   70.23151
_cell_angle_gamma  71.44740
_cell_volume       202.27475
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.54262 0.45738 0.25000 1.00000
  Bi2 Bi 0.45738 0.54262 0.75000 1.00000
  O1 O 0.78198 0.77486 0.11139 1.00000
  O2 O 0.28879 0.70582 0.45796 1.00000
  O3 O 0.77486 0.78198 0.61139 1.00000
  O4 O 0.92637 0.07363 0.25000 1.00000
  O5 O 0.29418 0.71121 0.04204 1.00000
  O6 O 0.70582 0.28879 0.95796 1.00000
  O7 O 0.07363 0.92637 0.75000 1.00000
  O8 O 0.22514 0.21802 0.38861 1.00000
  O9 O 0.71121 0.29418 0.54204 1.00000
  O10 O 0.21802 0.22514 0.88861 1.00000
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