Navigation

HEAS Data Platform · Materials Science Database

Tl6IO12

Alexandria ALEX

Alex-ID: agm006090348 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl6IO12
Alex-ID
agm006090348
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.29
ų
Cell a
6.5852
Å
Cell b
6.5852
Å
Cell c
6.5852
Å
α angle
97.60
°
β angle
97.60
°
γ angle
97.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6IO12
Tl
6.00 · 31.6%
I
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0560
eV/atom
Corrected total energy
-95.3103
eV
Raw total energy
-86.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Tl6IO12

Computed at

2023-08-26 03:54:44.619798

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: agm006090348).

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 agm006090348
data_agm006090348
_cell_length_a     6.58521
_cell_length_b     6.58521
_cell_length_c     6.58521
_cell_angle_alpha  97.60198
_cell_angle_beta   97.60198
_cell_angle_gamma  97.60198
_cell_volume       277.28989
_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 0.68987 0.86088 0.39227 1.00000
  Tl2 Tl 0.60773 0.31013 0.13912 1.00000
  Tl3 Tl 0.13912 0.60773 0.31013 1.00000
  Tl4 Tl 0.31013 0.13912 0.60773 1.00000
  Tl5 Tl 0.39227 0.68987 0.86088 1.00000
  Tl6 Tl 0.86088 0.39227 0.68987 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82651 0.57808 0.39509 1.00000
  O2 O 0.39509 0.82651 0.57808 1.00000
  O3 O 0.57808 0.39509 0.82651 1.00000
  O4 O 0.17349 0.42192 0.60491 1.00000
  O5 O 0.60491 0.17349 0.42192 1.00000
  O6 O 0.42192 0.60491 0.17349 1.00000
  O7 O 0.06929 0.97071 0.28912 1.00000
  O8 O 0.02929 0.71088 0.93071 1.00000
  O9 O 0.71088 0.93071 0.02929 1.00000
  O10 O 0.93071 0.02929 0.71088 1.00000
  O11 O 0.97071 0.28912 0.06929 1.00000
  O12 O 0.28912 0.06929 0.97071 1.00000
Get direct link