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TlIO4

Alexandria ALEX

Alex-ID: agm003738554 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TlIO4
Alex-ID
agm003738554
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
177.79
ų
Cell a
5.0821
Å
Cell b
6.0970
Å
Cell c
6.1643
Å
α angle
111.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIO4
Tl
2.00 · 16.7%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.8066
eV/atom
Corrected total energy
-57.1771
eV
Raw total energy
-51.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
0.5137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

Tl6IO12 Tl(IO3)3 Tl2(IO3)3

Computed at

2022-04-18 19:22:39.700199

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: agm003738554).

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 agm003738554
data_agm003738554
_cell_length_a     5.08210
_cell_length_b     6.09699
_cell_length_c     6.16433
_cell_angle_alpha  111.43424
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.79483
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.28866 0.82579 0.13291 1.00000
  O2 O 0.21134 0.32579 0.13291 1.00000
  O3 O 0.66750 0.63740 0.32972 1.00000
  O4 O 0.16750 0.86260 0.67028 1.00000
  O5 O 0.83250 0.13740 0.32972 1.00000
  O6 O 0.33250 0.36260 0.67028 1.00000
  O7 O 0.78866 0.67421 0.86709 1.00000
  O8 O 0.71134 0.17421 0.86709 1.00000
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