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Tc2BiO8

Alexandria ALEX

Alex-ID: agm005867656 · Space group: C2/m (#12)

Basic Information

Formula
Tc2BiO8
Alex-ID
agm005867656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.44
ų
Cell a
5.6880
Å
Cell b
6.3916
Å
Cell c
6.3916
Å
α angle
89.40
°
β angle
84.78
°
γ angle
84.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2BiO8
Tc
2.00 · 18.2%
Bi
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-1.7563
eV/atom
Corrected total energy
-83.5982
eV
Raw total energy
-77.9799
eV

Electronic Structure

Indirect band gap
0.2150
eV
Direct band gap
0.4717
eV
DOS at Fermi level
1.4994
Total magnetisation
1.0224
μB

Additional Information

Prototype ID

AB2C8_218_spg12

Decomposition

TcBiO4 Tc3BiO12

Computed at

2023-09-28 15:29:11

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: agm005867656).

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 agm005867656
data_agm005867656
_cell_length_a     5.68802
_cell_length_b     6.39156
_cell_length_c     6.39156
_cell_angle_alpha  89.40393
_cell_angle_beta   84.78029
_cell_angle_gamma  84.78028
_cell_volume       230.44343
_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 0.36727 0.24036 0.24036 1.00000
  Tc2 Tc 0.63273 0.75964 0.75964 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77377 0.70537 0.99778 1.00000
  O2 O 0.77377 0.99778 0.70537 1.00000
  O3 O 0.22623 0.29463 0.00222 1.00000
  O4 O 0.72648 0.57370 0.57370 1.00000
  O5 O 0.22623 0.00222 0.29463 1.00000
  O6 O 0.68054 0.18967 0.18967 1.00000
  O7 O 0.31946 0.81033 0.81033 1.00000
  O8 O 0.27352 0.42630 0.42630 1.00000
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