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Ti(SO4)2

Alexandria ALEX

Alex-ID: agm005246922 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ti(SO4)2
Alex-ID
agm005246922
Elements
3
Sites
33
Space group
R3 (#146)
Crystal system
trigonal
Volume
461.66
ų
Cell a
8.8777
Å
Cell b
8.8777
Å
Cell c
8.8777
Å
α angle
57.10
°
β angle
57.10
°
γ angle
57.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(SO4)2
Ti
3.00 · 9.1%
S
6.00 · 18.2%
O
24.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3425
eV/atom
Corrected total energy
-244.7475
eV
Raw total energy
-223.9118
eV

Electronic Structure

Indirect band gap
2.3127
eV
Direct band gap
2.3306
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_56_spg146

Decomposition

Ti(SO4)2

Computed at

2024-10-08 04:42:06

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: agm005246922).

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 agm005246922
data_agm005246922
_cell_length_a     8.87771
_cell_length_b     8.87771
_cell_length_c     8.87771
_cell_angle_alpha  57.09820
_cell_angle_beta   57.09820
_cell_angle_gamma  57.09821
_cell_volume       461.66482
_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
  Ti1 Ti 0.64282 0.64282 0.64282 1.00000
  Ti2 Ti 0.35667 0.35667 0.35667 1.00000
  Ti3 Ti 0.14524 0.14524 0.14524 1.00000
  S1 S 0.52446 0.96600 0.26118 1.00000
  S2 S 0.26118 0.52446 0.96600 1.00000
  S3 S 0.96600 0.26118 0.52446 1.00000
  S4 S 0.04022 0.74810 0.46598 1.00000
  S5 S 0.74810 0.46598 0.04022 1.00000
  S6 S 0.46598 0.04022 0.74810 1.00000
  O1 O 0.49263 0.87589 0.71496 1.00000
  O2 O 0.87589 0.71496 0.49263 1.00000
  O3 O 0.66865 0.99531 0.07618 1.00000
  O4 O 0.71496 0.49263 0.87589 1.00000
  O5 O 0.34295 0.98182 0.26635 1.00000
  O6 O 0.58600 0.77200 0.40841 1.00000
  O7 O 0.40841 0.58600 0.77200 1.00000
  O8 O 0.07618 0.66865 0.99531 1.00000
  O9 O 0.77200 0.40841 0.58600 1.00000
  O10 O 0.03189 0.94407 0.31061 1.00000
  O11 O 0.03628 0.72853 0.63801 1.00000
  O12 O 0.72853 0.63801 0.03628 1.00000
  O13 O 0.26635 0.34295 0.98182 1.00000
  O14 O 0.98182 0.26635 0.34295 1.00000
  O15 O 0.99531 0.07618 0.66865 1.00000
  O16 O 0.22492 0.61153 0.37305 1.00000
  O17 O 0.94407 0.31061 0.03189 1.00000
  O18 O 0.61153 0.37305 0.22492 1.00000
  O19 O 0.37305 0.22492 0.61153 1.00000
  O20 O 0.63801 0.03628 0.72853 1.00000
  O21 O 0.34973 0.46357 0.10364 1.00000
  O22 O 0.31061 0.03189 0.94407 1.00000
  O23 O 0.10364 0.34973 0.46357 1.00000
  O24 O 0.46357 0.10364 0.34973 1.00000
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