Navigation

HEAS Data Platform · Materials Science Database

RbTiCl5

Alexandria ALEX

Alex-ID: agm005752528 · Space group: Imm2 (#44)

Basic Information

Formula
RbTiCl5
Alex-ID
agm005752528
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
267.21
ų
Cell a
8.1508
Å
Cell b
7.3592
Å
Cell c
7.3592
Å
α angle
49.85
°
β angle
56.37
°
γ angle
56.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiCl5
Rb
1.00 · 14.3%
Ti
1.00 · 14.3%
Cl
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-2.1055
eV/atom
Corrected total energy
-29.8704
eV
Raw total energy
-29.8704
eV

Electronic Structure

Indirect band gap
2.2881
eV
Direct band gap
2.3334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_335_spg44

Decomposition

Rb2TiCl6 TiCl4

Computed at

2023-07-14 00:18:37.968210

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: agm005752528).

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 agm005752528
data_agm005752528
_cell_length_a     8.15084
_cell_length_b     7.35923
_cell_length_c     7.35923
_cell_angle_alpha  49.85315
_cell_angle_beta   56.37305
_cell_angle_gamma  56.37303
_cell_volume       267.20664
_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 0.00000 0.92412 0.07588 1.00000
  Ti1 Ti 0.50000 0.43396 0.56604 1.00000
  Cl1 Cl 0.69245 0.07947 0.53564 1.00000
  Cl2 Cl 0.50000 0.79170 0.20830 1.00000
  Cl3 Cl 0.30755 0.46436 0.92053 1.00000
  Cl4 Cl 0.78676 0.41855 0.58145 1.00000
  Cl5 Cl 0.21324 0.41855 0.58145 1.00000
Get direct link