Rb2(TiI3)3

Alexandria ALEX

Alex-ID: agm005606848 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Rb2(TiI3)3

Alex-ID

agm005606848

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

1,184.56

Å³

Cell a

11.0923

Cell b

11.4880

Cell c

11.4880

α angle

117.89

β angle

101.98

γ angle

101.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2(TiI3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0822

eV/atom

Formation energy

-0.8688

eV/atom

Corrected total energy

-103.4696

Raw total energy

-103.4695

Electronic Structure

Indirect band gap

0.2301

Direct band gap

0.2316

DOS at Fermi level

5.8209

Total magnetisation

3.9229

μB

Additional Information

Prototype ID

A2B3C9_287_spg12

Decomposition

TiI3 Ti RbI

Computed at

2023-06-15 04:39:53.101024

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: agm005606848).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005606848
data_agm005606848
_cell_length_a     11.09230
_cell_length_b     11.48797
_cell_length_c     11.48797
_cell_angle_alpha  117.88810
_cell_angle_beta   101.97778
_cell_angle_gamma  101.97778
_cell_volume       1184.56019
_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
  Rb1 Rb 0.17870 0.56097 0.23314 1.00000
  Rb2 Rb 0.82130 0.76686 0.43903 1.00000
  Rb3 Rb 0.82130 0.43903 0.76686 1.00000
  Rb4 Rb 0.17870 0.23314 0.56097 1.00000
  Ti1 Ti 0.37871 0.13174 0.13174 1.00000
  Ti2 Ti 0.62129 0.86826 0.86826 1.00000
  Ti3 Ti 0.63659 0.05496 0.21792 1.00000
  Ti4 Ti 0.36341 0.78208 0.94504 1.00000
  Ti5 Ti 0.36341 0.94504 0.78208 1.00000
  Ti6 Ti 0.63659 0.21792 0.05496 1.00000
  I1 I 0.50000 0.19378 0.80622 1.00000
  I2 I 0.18058 0.50792 0.89584 1.00000
  I3 I 0.18058 0.89584 0.50792 1.00000
  I4 I 0.81942 0.49208 0.10416 1.00000
  I5 I 0.79079 0.72681 0.72681 1.00000
  I6 I 0.20921 0.27319 0.27319 1.00000
  I7 I 0.51338 0.39685 0.19514 1.00000
  I8 I 0.48662 0.80486 0.60315 1.00000
  I9 I 0.48662 0.60315 0.80486 1.00000
  I10 I 0.51338 0.19514 0.39685 1.00000
  I11 I 0.17810 0.69209 0.69209 1.00000
  I12 I 0.79987 0.91596 0.10796 1.00000
  I13 I 0.79987 0.10796 0.91596 1.00000
  I14 I 0.20013 0.08404 0.89204 1.00000
  I15 I 0.20013 0.89204 0.08404 1.00000
  I16 I 0.50000 0.80622 0.19378 1.00000
  I17 I 0.82190 0.30791 0.30791 1.00000
  I18 I 0.81942 0.10416 0.49208 1.00000

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