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Tl2CdO6

Alexandria ALEX

Alex-ID: agm097359477 · Space group: P-1 (#2)

Basic Information

Formula
Tl2CdO6
Alex-ID
agm097359477
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.70
ų
Cell a
3.8072
Å
Cell b
5.8860
Å
Cell c
6.4258
Å
α angle
78.66
°
β angle
104.49
°
γ angle
83.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdO6
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.9578
eV/atom
Corrected total energy
-44.0254
eV
Raw total energy
-39.8117
eV

Electronic Structure

Indirect band gap
0.3482
eV
Direct band gap
0.5422
eV
DOS at Fermi level
0.1172
Total magnetisation
2.0296
μB

Additional Information

Prototype ID

AB2C6_787_spg12

Decomposition

Tl2CdO4 CdO4 Tl2O3

Computed at

2025-04-08 14:28:32

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: agm097359477).

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 agm097359477
data_agm097359477
_cell_length_a     3.80724
_cell_length_b     5.88603
_cell_length_c     6.42578
_cell_angle_alpha  78.66424
_cell_angle_beta   104.49111
_cell_angle_gamma  83.53972
_cell_volume       134.70026
_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 0.61982 0.79104 0.98045 1.00000
  Tl2 Tl 0.93606 0.76441 0.51960 1.00000
  Cd1 Cd 0.27828 0.27789 0.24998 1.00000
  O1 O 0.93274 0.21876 0.79000 1.00000
  O2 O 0.43251 0.92972 0.59241 1.00000
  O3 O 0.82652 0.50676 0.31432 1.00000
  O4 O 0.12346 0.62562 0.90776 1.00000
  O5 O 0.72960 0.04862 0.18575 1.00000
  O6 O 0.62102 0.33718 0.70973 1.00000
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