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RbTiInF6

Alexandria ALEX

Alex-ID: agm068043649 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbTiInF6
Alex-ID
agm068043649
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.96
ų
Cell a
5.3340
Å
Cell b
5.9872
Å
Cell c
7.1583
Å
α angle
99.27
°
β angle
102.30
°
γ angle
91.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiInF6
Rb
1.00 · 11.1%
Ti
1.00 · 11.1%
In
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-3.2474
eV/atom
Corrected total energy
-49.3821
eV
Raw total energy
-49.3821
eV

Electronic Structure

Indirect band gap
2.8210
eV
Direct band gap
2.8344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TiIn2F6 Rb2TiF6

Computed at

2024-12-31 05:31:21

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: agm068043649).

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 agm068043649
data_agm068043649
_cell_length_a     5.33398
_cell_length_b     5.98716
_cell_length_c     7.15830
_cell_angle_alpha  99.26782
_cell_angle_beta   102.29581
_cell_angle_gamma  91.71052
_cell_volume       219.95541
_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 0.26134 0.13122 0.81227 1.00000
  Ti1 Ti 0.80343 0.62506 0.70932 1.00000
  In1 In 0.07144 0.50198 0.29663 1.00000
  F1 F 0.47855 0.58335 0.52615 1.00000
  F2 F 0.94197 0.78241 0.52716 1.00000
  F3 F 0.12784 0.66441 0.87648 1.00000
  F4 F 0.91498 0.36027 0.56018 1.00000
  F5 F 0.68133 0.44799 0.86399 1.00000
  F6 F 0.71923 0.90323 0.82764 1.00000
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