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TlTcO3

Alexandria ALEX

Alex-ID: agm003129296 · Space group: C2 (#5)

Basic Information

Formula
TlTcO3
Alex-ID
agm003129296
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
172.87
ų
Cell a
4.7207
Å
Cell b
8.0866
Å
Cell c
4.7201
Å
α angle
89.86
°
β angle
106.39
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTcO3
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-1.6046
eV/atom
Corrected total energy
-71.2596
eV
Raw total energy
-67.0458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.6939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3607_spg1

Decomposition

Tl3(TcO4)2 TcO2 Tl

Computed at

2023-03-26 13:29:25.627440

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: agm003129296).

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 agm003129296
data_agm003129296
_cell_length_a     4.72072
_cell_length_b     8.08665
_cell_length_c     4.72012
_cell_angle_alpha  89.86203
_cell_angle_beta   106.38815
_cell_angle_gamma  90.07651
_cell_volume       172.86813
_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
  Tl1 Tl 0.09899 0.32204 0.97367 1.00000
  Tl2 Tl 0.56315 0.62128 0.51051 1.00000
  Tc1 Tc 0.23349 0.97166 0.64470 1.00000
  Tc2 Tc 0.77602 0.97168 0.18724 1.00000
  O1 O 0.00536 0.78213 0.41752 1.00000
  O2 O 0.50491 0.96884 0.41586 1.00000
  O3 O 0.00462 0.97452 0.91607 1.00000
  O4 O 0.50529 0.13391 0.91552 1.00000
  O5 O 0.00588 0.16121 0.41601 1.00000
  O6 O 0.50477 0.80944 0.91694 1.00000
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