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Rb3TiSe5

Alexandria ALEX

Alex-ID: agm072646835 · Space group: Cm (#8)

Basic Information

Formula
Rb3TiSe5
Alex-ID
agm072646835
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
329.19
ų
Cell a
5.6115
Å
Cell b
8.0085
Å
Cell c
8.7458
Å
α angle
123.01
°
β angle
89.83
°
γ angle
92.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TiSe5
Rb
3.00 · 33.3%
Ti
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.9504
eV/atom
Corrected total energy
-36.8041
eV
Raw total energy
-36.8041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_961_spg8

Decomposition

Rb2TiSe3 Rb2Se3 Rb2Se5

Computed at

2024-09-25 01:01:12.111811

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: agm072646835).

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 agm072646835
data_agm072646835
_cell_length_a     5.61147
_cell_length_b     8.00853
_cell_length_c     8.74584
_cell_angle_alpha  123.00694
_cell_angle_beta   89.82534
_cell_angle_gamma  92.50319
_cell_volume       329.18512
_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 0.09528 0.48058 0.99251 1.00000
  Rb2 Rb 0.50036 0.00179 0.49909 1.00000
  Rb3 Rb 0.09565 0.48061 0.49202 1.00000
  Ti1 Ti 0.75449 0.90856 0.95318 1.00000
  Se1 Se 0.41087 0.14443 0.07155 1.00000
  Se2 Se 0.60958 0.46144 0.23387 1.00000
  Se3 Se 0.59313 0.57710 0.78921 1.00000
  Se4 Se 0.97178 0.97284 0.21598 1.00000
  Se5 Se 0.96883 0.97265 0.75259 1.00000
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