Navigation

HEAS Data Platform · Materials Science Database

Rb2Ti3(CuSe4)2

Alexandria ALEX

Alex-ID: agm009207484 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ti3(CuSe4)2
Alex-ID
agm009207484
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.65
ų
Cell a
8.1946
Å
Cell b
8.1946
Å
Cell c
14.4023
Å
α angle
63.55
°
β angle
63.55
°
γ angle
26.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ti3(CuSe4)2
Rb
2.00 · 13.3%
Ti
3.00 · 20.0%
Cu
2.00 · 13.3%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.9884
eV/atom
Corrected total energy
-76.6900
eV
Raw total energy
-76.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
2.2423
Total magnetisation
0.1441
μB

Additional Information

Prototype ID

A2B2C3D8_15_spg12

Decomposition

TiSe5 Rb2Ti(CuSe2)2 Rb(TiSe2)4 TiCu3Se4

Computed at

2024-05-05 23:30:16.269304

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: agm009207484).

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 agm009207484
data_agm009207484
_cell_length_a     8.19464
_cell_length_b     8.19464
_cell_length_c     14.40226
_cell_angle_alpha  63.54610
_cell_angle_beta   63.54610
_cell_angle_gamma  26.19448
_cell_volume       379.64507
_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 0.16052 0.16052 0.20463 1.00000
  Rb2 Rb 0.83948 0.83948 0.79537 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.16173 0.16173 0.61979 1.00000
  Ti3 Ti 0.83827 0.83827 0.38021 1.00000
  Cu1 Cu 0.55308 0.55308 0.80121 1.00000
  Cu2 Cu 0.44692 0.44692 0.19879 1.00000
  Se1 Se 0.14681 0.14681 0.80923 1.00000
  Se2 Se 0.85319 0.85319 0.19077 1.00000
  Se3 Se 0.21054 0.21054 0.42257 1.00000
  Se4 Se 0.78946 0.78946 0.57743 1.00000
  Se5 Se 0.54082 0.54082 0.64240 1.00000
  Se6 Se 0.45918 0.45918 0.35760 1.00000
  Se7 Se 0.40734 0.40734 0.95838 1.00000
  Se8 Se 0.59266 0.59266 0.04162 1.00000
Get direct link