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Tl(TcO3)2

Alexandria ALEX

Alex-ID: agm097907446 · Space group: C2 (#5)

Basic Information

Formula
Tl(TcO3)2
Alex-ID
agm097907446
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
196.51
ų
Cell a
4.9107
Å
Cell b
4.9696
Å
Cell c
8.1226
Å
α angle
90.19
°
β angle
89.88
°
γ angle
82.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(TcO3)2
Tl
1.00 · 11.1%
Tc
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
-1.6333
eV/atom
Corrected total energy
-67.5470
eV
Raw total energy
-63.3333
eV

Electronic Structure

Indirect band gap
0.3139
eV
Direct band gap
0.5328
eV
DOS at Fermi level
0.6725
Total magnetisation
1.0462
μB

Additional Information

Prototype ID

AB2C6_1505_spg12

Decomposition

TlTcO4 TcO2

Computed at

2025-04-07 05:29:54

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: agm097907446).

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 agm097907446
data_agm097907446
_cell_length_a     4.91067
_cell_length_b     4.96960
_cell_length_c     8.12259
_cell_angle_alpha  90.18785
_cell_angle_beta   89.87962
_cell_angle_gamma  82.46682
_cell_volume       196.51202
_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 0.85252 0.40260 0.24968 1.00000
  Tc1 Tc 0.21172 0.76088 0.90922 1.00000
  Tc2 Tc 0.20591 0.76903 0.59084 1.00000
  O1 O 0.42962 0.53124 0.02625 1.00000
  O2 O 0.41949 0.54527 0.46607 1.00000
  O3 O 0.98621 0.97298 0.03392 1.00000
  O4 O 0.01600 0.57592 0.74932 1.00000
  O5 O 0.97634 0.98747 0.47395 1.00000
  O6 O 0.40219 0.95460 0.75075 1.00000
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