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HEAS Data Platform · Materials Science Database

Ti5(IO4)3

Alexandria ALEX

Alex-ID: agm001817697 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ti5(IO4)3
Alex-ID
agm001817697
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,186.18
ų
Cell a
11.5502
Å
Cell b
11.5502
Å
Cell c
11.5502
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(IO4)3
I
12.00 · 15.0%
Ti
20.00 · 25.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.4846
eV/atom
Formation energy
-2.2494
eV/atom
Corrected total energy
-594.4448
eV
Raw total energy
-560.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.8074
Total magnetisation
0.4328
μB

Additional Information

Prototype ID

A3B5C12_43_spg230

Decomposition

TiI2O7 TiO2 I

Computed at

2021-07-24 13:21:50.621600

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: agm001817697).

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 agm001817697
data_agm001817697
_cell_length_a     11.55023
_cell_length_b     11.55023
_cell_length_c     11.55023
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1186.17707
_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
  I1 I 0.75000 0.37500 0.12500 1.00000
  I2 I 0.87500 0.75000 0.12500 1.00000
  I3 I 0.37500 0.75000 0.62500 1.00000
  I4 I 0.25000 0.12500 0.37500 1.00000
  I5 I 0.87500 0.12500 0.25000 1.00000
  I6 I 0.37500 0.62500 0.25000 1.00000
  I7 I 0.62500 0.37500 0.75000 1.00000
  I8 I 0.12500 0.87500 0.75000 1.00000
  I9 I 0.75000 0.87500 0.62500 1.00000
  I10 I 0.62500 0.25000 0.37500 1.00000
  I11 I 0.12500 0.25000 0.87500 1.00000
  I12 I 0.25000 0.62500 0.87500 1.00000
  Ti1 Ti 0.12500 0.37500 0.25000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.37500 0.25000 0.12500 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ti7 Ti 0.12500 0.75000 0.37500 1.00000
  Ti8 Ti 0.75000 0.12500 0.87500 1.00000
  Ti9 Ti 0.75000 0.62500 0.37500 1.00000
  Ti10 Ti 0.37500 0.12500 0.75000 1.00000
  Ti11 Ti 0.62500 0.87500 0.25000 1.00000
  Ti12 Ti 0.50000 0.50000 0.50000 1.00000
  Ti13 Ti 0.50000 0.00000 0.00000 1.00000
  Ti14 Ti 0.00000 0.00000 0.50000 1.00000
  Ti15 Ti 0.25000 0.37500 0.62500 1.00000
  Ti16 Ti 0.25000 0.87500 0.12500 1.00000
  Ti17 Ti 0.00000 0.50000 0.50000 1.00000
  Ti18 Ti 0.87500 0.25000 0.62500 1.00000
  Ti19 Ti 0.62500 0.75000 0.87500 1.00000
  Ti20 Ti 0.87500 0.62500 0.75000 1.00000
  O1 O 0.66069 0.11199 0.98069 1.00000
  O2 O 0.32000 0.48069 0.36869 1.00000
  O3 O 0.01931 0.38801 0.33931 1.00000
  O4 O 0.48069 0.16069 0.11199 1.00000
  O5 O 0.54869 0.66069 0.68000 1.00000
  O6 O 0.01931 0.63131 0.18000 1.00000
  O7 O 0.32000 0.83931 0.45131 1.00000
  O8 O 0.13131 0.95131 0.11199 1.00000
  O9 O 0.63131 0.01931 0.68000 1.00000
  O10 O 0.66069 0.54869 0.18000 1.00000
  O11 O 0.83931 0.51931 0.38801 1.00000
  O12 O 0.82000 0.86869 0.98069 1.00000
  O13 O 0.11199 0.66069 0.48069 1.00000
  O14 O 0.38801 0.36869 0.04869 1.00000
  O15 O 0.04869 0.86869 0.38801 1.00000
  O16 O 0.45131 0.11199 0.63131 1.00000
  O17 O 0.04869 0.18000 0.16069 1.00000
  O18 O 0.51931 0.68000 0.13131 1.00000
  O19 O 0.82000 0.95131 0.33931 1.00000
  O20 O 0.11199 0.45131 0.13131 1.00000
  O21 O 0.38801 0.01931 0.83931 1.00000
  O22 O 0.63131 0.61199 0.45131 1.00000
  O23 O 0.86869 0.82000 0.48069 1.00000
  O24 O 0.83931 0.32000 0.95131 1.00000
  O25 O 0.36869 0.38801 0.54869 1.00000
  O26 O 0.13131 0.18000 0.51931 1.00000
  O27 O 0.16069 0.68000 0.04869 1.00000
  O28 O 0.18000 0.04869 0.66069 1.00000
  O29 O 0.61199 0.98069 0.16069 1.00000
  O30 O 0.88801 0.54869 0.86869 1.00000
  O31 O 0.48069 0.32000 0.86869 1.00000
  O32 O 0.54869 0.88801 0.36869 1.00000
  O33 O 0.95131 0.82000 0.83931 1.00000
  O34 O 0.95131 0.13131 0.61199 1.00000
  O35 O 0.88801 0.33931 0.51931 1.00000
  O36 O 0.18000 0.13131 0.01931 1.00000
  O37 O 0.61199 0.63131 0.95131 1.00000
  O38 O 0.36869 0.98069 0.32000 1.00000
  O39 O 0.33931 0.45131 0.82000 1.00000
  O40 O 0.16069 0.48069 0.61199 1.00000
  O41 O 0.86869 0.04869 0.88801 1.00000
  O42 O 0.68000 0.16069 0.54869 1.00000
  O43 O 0.51931 0.83931 0.88801 1.00000
  O44 O 0.98069 0.36869 0.82000 1.00000
  O45 O 0.45131 0.33931 0.32000 1.00000
  O46 O 0.98069 0.61199 0.66069 1.00000
  O47 O 0.68000 0.51931 0.63131 1.00000
  O48 O 0.33931 0.88801 0.01931 1.00000
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