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Tl2Cd2TcO6

Alexandria ALEX

Alex-ID: agm004580994 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2Cd2TcO6
Alex-ID
agm004580994
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.16
ų
Cell a
5.7718
Å
Cell b
5.7718
Å
Cell c
6.5607
Å
α angle
97.89
°
β angle
97.89
°
γ angle
118.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd2TcO6
Tl
2.00 · 18.2%
Cd
2.00 · 18.2%
Tc
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-1.3505
eV/atom
Corrected total energy
-61.5507
eV
Raw total energy
-57.3370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
3.0602
Total magnetisation
0.6565
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl3(TcO4)2 CdO Tl

Computed at

2022-06-24 20:14:05.208579

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: agm004580994).

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 agm004580994
data_agm004580994
_cell_length_a     5.77184
_cell_length_b     5.77184
_cell_length_c     6.56070
_cell_angle_alpha  97.89338
_cell_angle_beta   97.89338
_cell_angle_gamma  118.93596
_cell_volume       184.15739
_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 0.82998 0.17002 0.00000 1.00000
  Tl2 Tl 0.17002 0.82998 0.00000 1.00000
  Cd1 Cd 0.33838 0.66162 0.50000 1.00000
  Cd2 Cd 0.66162 0.33838 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78609 0.78609 0.68785 1.00000
  O2 O 0.05312 0.33487 0.66681 1.00000
  O3 O 0.21391 0.21391 0.31215 1.00000
  O4 O 0.33487 0.05312 0.66681 1.00000
  O5 O 0.94688 0.66513 0.33319 1.00000
  O6 O 0.66513 0.94688 0.33319 1.00000
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