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TcIO3

Alexandria ALEX

Alex-ID: agm080206050 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
TcIO3
Alex-ID
agm080206050
Elements
3
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
711.08
ų
Cell a
9.7390
Å
Cell b
9.7390
Å
Cell c
9.7390
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIO3
Tc
4.00 · 20.0%
I
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-1.3749
eV/atom
Corrected total energy
-134.6612
eV
Raw total energy
-126.2337
eV

Electronic Structure

Indirect band gap
2.1168
eV
Direct band gap
2.1610
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10728_spg199

Decomposition

Tc2O7 I TcO2

Computed at

2025-02-06 06:19:04

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: agm080206050).

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 agm080206050
data_agm080206050
_cell_length_a     9.73898
_cell_length_b     9.73898
_cell_length_c     9.73898
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       711.07917
_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 0.50000 1.00000 0.40976 1.00000
  Tc2 Tc 0.09024 0.09024 0.09024 1.00000
  Tc3 Tc 1.00000 0.40976 0.50000 1.00000
  Tc4 Tc 0.40976 0.50000 1.00000 1.00000
  I1 I 0.50000 0.00000 0.67440 1.00000
  I2 I 0.82560 0.82560 0.82560 1.00000
  I3 I 0.00000 0.67440 0.50000 1.00000
  I4 I 0.67440 0.50000 0.00000 1.00000
  O1 O 0.84762 0.23802 0.30663 1.00000
  O2 O 0.43138 0.54099 0.19337 1.00000
  O3 O 0.65238 0.95901 0.39040 1.00000
  O4 O 0.06862 0.26198 0.10960 1.00000
  O5 O 0.26198 0.10960 0.06862 1.00000
  O6 O 0.95901 0.39040 0.65238 1.00000
  O7 O 0.54099 0.19337 0.43138 1.00000
  O8 O 0.23802 0.30663 0.84762 1.00000
  O9 O 0.39040 0.65238 0.95901 1.00000
  O10 O 0.10960 0.06862 0.26198 1.00000
  O11 O 0.30663 0.84762 0.23802 1.00000
  O12 O 0.19337 0.43138 0.54099 1.00000
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