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Rb6TiF12

Alexandria ALEX

Alex-ID: agm006089396 · Space group: R-3 (#148)

Basic Information

Formula
Rb6TiF12
Alex-ID
agm006089396
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
431.11
ų
Cell a
7.6632
Å
Cell b
7.6632
Å
Cell c
7.6632
Å
α angle
99.07
°
β angle
99.07
°
γ angle
99.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6TiF12
Rb
6.00 · 31.6%
Ti
1.00 · 5.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-2.9575
eV/atom
Corrected total energy
-86.9392
eV
Raw total energy
-86.9392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.4783
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

RbF3 Rb2TiF6 RbF

Computed at

2023-08-25 19:09:50.939800

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: agm006089396).

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 agm006089396
data_agm006089396
_cell_length_a     7.66324
_cell_length_b     7.66324
_cell_length_c     7.66324
_cell_angle_alpha  99.06581
_cell_angle_beta   99.06581
_cell_angle_gamma  99.06581
_cell_volume       431.10746
_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 0.15772 0.26827 0.60682 1.00000
  Rb2 Rb 0.73173 0.39318 0.84228 1.00000
  Rb3 Rb 0.39318 0.84228 0.73173 1.00000
  Rb4 Rb 0.84228 0.73173 0.39318 1.00000
  Rb5 Rb 0.26827 0.60682 0.15772 1.00000
  Rb6 Rb 0.60682 0.15772 0.26827 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  F1 F 0.47247 0.14236 0.58015 1.00000
  F2 F 0.14236 0.58015 0.47247 1.00000
  F3 F 0.58015 0.47247 0.14236 1.00000
  F4 F 0.52753 0.85764 0.41985 1.00000
  F5 F 0.85764 0.41985 0.52753 1.00000
  F6 F 0.41985 0.52753 0.85764 1.00000
  F7 F 0.00888 0.94714 0.75077 1.00000
  F8 F 0.24923 0.99112 0.05286 1.00000
  F9 F 0.05286 0.24923 0.99112 1.00000
  F10 F 0.99112 0.05286 0.24923 1.00000
  F11 F 0.75077 0.00888 0.94714 1.00000
  F12 F 0.94714 0.75077 0.00888 1.00000
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