Navigation

HEAS Data Platform · Materials Science Database

Tl12CdO7

Alexandria ALEX

Alex-ID: agm005802889 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl12CdO7
Alex-ID
agm005802889
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
489.58
ų
Cell a
8.5697
Å
Cell b
8.5697
Å
Cell c
8.5697
Å
α angle
109.18
°
β angle
109.18
°
γ angle
109.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12CdO7
Tl
12.00 · 60.0%
Cd
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.8108
eV/atom
Corrected total energy
-80.2432
eV
Raw total energy
-75.3271
eV

Electronic Structure

Indirect band gap
0.3514
eV
Direct band gap
0.4599
eV
DOS at Fermi level
1.0592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_40_spg148

Decomposition

Tl2O CdO

Computed at

2023-07-16 04:44:34.178141

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: agm005802889).

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 agm005802889
data_agm005802889
_cell_length_a     8.56967
_cell_length_b     8.56968
_cell_length_c     8.56967
_cell_angle_alpha  109.18283
_cell_angle_beta   109.18283
_cell_angle_gamma  109.18283
_cell_volume       489.57932
_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 0.96130 0.28532 0.77887 1.00000
  Tl2 Tl 0.71468 0.22113 0.03870 1.00000
  Tl3 Tl 0.42998 0.15956 0.40201 1.00000
  Tl4 Tl 0.84044 0.59799 0.57002 1.00000
  Tl5 Tl 0.22113 0.03870 0.71468 1.00000
  Tl6 Tl 0.59799 0.57002 0.84044 1.00000
  Tl7 Tl 0.40201 0.42998 0.15956 1.00000
  Tl8 Tl 0.77887 0.96130 0.28532 1.00000
  Tl9 Tl 0.15956 0.40201 0.42998 1.00000
  Tl10 Tl 0.57002 0.84044 0.59799 1.00000
  Tl11 Tl 0.28532 0.77887 0.96130 1.00000
  Tl12 Tl 0.03870 0.71468 0.22113 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93590 0.68188 0.91017 1.00000
  O2 O 0.31812 0.08983 0.06410 1.00000
  O3 O 0.08983 0.06410 0.31812 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.91017 0.93590 0.68188 1.00000
  O6 O 0.68188 0.91017 0.93590 1.00000
  O7 O 0.06410 0.31812 0.08983 1.00000
Get direct link