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Rb4TiI5

Alexandria ALEX

Alex-ID: agm003658841 · Space group: I4 (#79)

Basic Information

Formula
Rb4TiI5
Alex-ID
agm003658841
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
465.88
ų
Cell a
7.3794
Å
Cell b
8.7605
Å
Cell c
8.7605
Å
α angle
79.78
°
β angle
65.09
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4TiI5
Rb
4.00 · 40.0%
Ti
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
-1.0681
eV/atom
Corrected total energy
-30.1973
eV
Raw total energy
-30.1973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1085
Total magnetisation
2.9823
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

TiI3 Ti RbI

Computed at

2022-04-08 06:22:25.328069

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: agm003658841).

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 agm003658841
data_agm003658841
_cell_length_a     7.37941
_cell_length_b     8.76048
_cell_length_c     8.76048
_cell_angle_alpha  79.78229
_cell_angle_beta   65.09116
_cell_angle_gamma  65.09116
_cell_volume       465.87790
_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 0.41174 0.38969 0.79026 1.00000
  Rb2 Rb 0.80143 0.79026 0.61031 1.00000
  Rb3 Rb 0.20200 0.20974 0.38969 1.00000
  Rb4 Rb 0.59169 0.61031 0.20974 1.00000
  Ti1 Ti 0.04762 0.00000 0.00000 1.00000
  I1 I 0.91700 0.34141 0.82883 1.00000
  I2 I 0.25841 0.82883 0.65859 1.00000
  I3 I 0.74583 0.17117 0.34141 1.00000
  I4 I 0.08724 0.65859 0.17117 1.00000
  I5 I 0.44734 1.00000 1.00000 1.00000
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