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Rb2TiF

Alexandria ALEX

Alex-ID: agm002828016 · Space group: I-42d (#122)

Basic Information

Formula
Rb2TiF
Alex-ID
agm002828016
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
347.17
ų
Cell a
8.2631
Å
Cell b
8.2631
Å
Cell c
7.7455
Å
α angle
57.76
°
β angle
57.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TiF
F
2.00 · 25.0%
Rb
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0026
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-26.0494
eV
Raw total energy
-26.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.3911
Total magnetisation
6.1092
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Rb Ti RbF

Computed at

2016-12-24 07:37:02

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: agm002828016).

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 agm002828016
data_agm002828016
_cell_length_a     8.26309
_cell_length_b     8.26309
_cell_length_c     7.74552
_cell_angle_alpha  57.76383
_cell_angle_beta   57.76383
_cell_angle_gamma  90.00000
_cell_volume       347.17401
_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
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.49985 0.12500 0.25000 1.00000
  Rb2 Rb 0.25015 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.50015 0.75000 1.00000
  Rb4 Rb 0.87500 0.74985 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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