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RbTiCl2

Alexandria ALEX

Alex-ID: agm002814636 · Space group: I-42d (#122)

Basic Information

Formula
RbTiCl2
Alex-ID
agm002814636
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
267.80
ų
Cell a
6.2799
Å
Cell b
6.2799
Å
Cell c
8.1135
Å
α angle
67.23
°
β angle
67.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiCl2
Cl
4.00 · 50.0%
Rb
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6264
eV/atom
Formation energy
-1.2286
eV/atom
Corrected total energy
-32.5694
eV
Raw total energy
-32.5694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.1170
Total magnetisation
5.8046
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TiCl RbCl

Computed at

2016-02-29 14:34:26

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: agm002814636).

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 agm002814636
data_agm002814636
_cell_length_a     6.27995
_cell_length_b     6.27995
_cell_length_c     8.11345
_cell_angle_alpha  67.23153
_cell_angle_beta   67.23153
_cell_angle_gamma  90.00000
_cell_volume       267.79701
_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
  Cl1 Cl 0.51502 0.12500 0.25000 1.00000
  Cl2 Cl 0.23498 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.48498 0.75000 1.00000
  Cl4 Cl 0.87500 0.76502 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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