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Tl(TcO3)2

Alexandria ALEX

Alex-ID: agm005707675 · Space group: C2/c (#15)

Basic Information

Formula
Tl(TcO3)2
Alex-ID
agm005707675
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
415.30
ų
Cell a
4.6272
Å
Cell b
9.4833
Å
Cell c
9.4833
Å
α angle
93.09
°
β angle
91.34
°
γ angle
91.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(TcO3)2
Tl
2.00 · 11.1%
Tc
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-1.6504
eV/atom
Corrected total energy
-135.4018
eV
Raw total energy
-126.9743
eV

Electronic Structure

Indirect band gap
0.0261
eV
Direct band gap
0.0261
eV
DOS at Fermi level
4.1248
Total magnetisation
2.0234
μB

Additional Information

Prototype ID

AB2C6_1854_spg15

Decomposition

TlTcO4 TcO2

Computed at

2023-07-09 07:18:52.193910

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: agm005707675).

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 agm005707675
data_agm005707675
_cell_length_a     4.62722
_cell_length_b     9.48333
_cell_length_c     9.48334
_cell_angle_alpha  93.09254
_cell_angle_beta   91.34057
_cell_angle_gamma  91.34054
_cell_volume       415.29606
_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 0.25000 0.20038 0.79962 1.00000
  Tl2 Tl 0.75000 0.79962 0.20038 1.00000
  Tc1 Tc 0.17243 0.65989 0.84284 1.00000
  Tc2 Tc 0.32757 0.15716 0.34011 1.00000
  Tc3 Tc 0.82757 0.34011 0.15716 1.00000
  Tc4 Tc 0.67243 0.84284 0.65989 1.00000
  O1 O 0.28602 0.79505 0.70792 1.00000
  O2 O 0.21398 0.29208 0.20495 1.00000
  O3 O 0.71398 0.20495 0.29208 1.00000
  O4 O 0.78602 0.70792 0.79505 1.00000
  O5 O 0.72758 0.78548 0.48690 1.00000
  O6 O 0.77242 0.51310 0.21452 1.00000
  O7 O 0.27242 0.21452 0.51310 1.00000
  O8 O 0.22758 0.48690 0.78548 1.00000
  O9 O 0.24496 0.72313 0.01583 1.00000
  O10 O 0.25504 0.98417 0.27687 1.00000
  O11 O 0.75504 0.27687 0.98417 1.00000
  O12 O 0.74496 0.01583 0.72313 1.00000
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