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Rb2Ti(I2F)2

Alexandria ALEX

Alex-ID: agm026367882 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Ti(I2F)2
Alex-ID
agm026367882
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.75
ų
Cell a
7.5541
Å
Cell b
7.5636
Å
Cell c
7.8757
Å
α angle
95.15
°
β angle
117.12
°
γ angle
113.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ti(I2F)2
Rb
2.00 · 22.2%
Ti
1.00 · 11.1%
I
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.8959
eV/atom
Corrected total energy
-35.9348
eV
Raw total energy
-35.9348
eV

Electronic Structure

Indirect band gap
0.7392
eV
Direct band gap
0.7735
eV
DOS at Fermi level
-0.0764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

RbTiF5 TiI4 RbI

Computed at

2025-03-18 12:03:05

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: agm026367882).

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 agm026367882
data_agm026367882
_cell_length_a     7.55412
_cell_length_b     7.56361
_cell_length_c     7.87571
_cell_angle_alpha  95.15182
_cell_angle_beta   117.11757
_cell_angle_gamma  113.16556
_cell_volume       347.74887
_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 0.93218 0.74467 0.68007 1.00000
  Rb2 Rb 0.06782 0.25533 0.31993 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  I1 I 0.03156 0.73152 0.22505 1.00000
  I2 I 0.49162 0.78810 0.77275 1.00000
  I3 I 0.96844 0.26848 0.77495 1.00000
  I4 I 0.50838 0.21190 0.22725 1.00000
  F1 F 0.42310 0.16731 0.60246 1.00000
  F2 F 0.57690 0.83269 0.39754 1.00000
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