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RbTiTe2

Alexandria ALEX

Alex-ID: agm005688031 · Space group: C2/c (#15)

Basic Information

Formula
RbTiTe2
Alex-ID
agm005688031
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.56
ų
Cell a
6.4441
Å
Cell b
7.8463
Å
Cell c
7.8463
Å
α angle
117.31
°
β angle
102.11
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiTe2
Rb
2.00 · 25.0%
Ti
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.8522
eV/atom
Corrected total energy
-37.1097
eV
Raw total energy
-37.1097
eV

Electronic Structure

Indirect band gap
0.3484
eV
Direct band gap
0.4773
eV
DOS at Fermi level
0.7990
Total magnetisation
2.0012
μB

Additional Information

Prototype ID

ABC2_2000_spg5

Decomposition

Rb(Ti3Te4)4 Rb4TiTe4 Rb(TiTe2)4

Computed at

2023-07-13 16:56:13.760798

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: agm005688031).

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 agm005688031
data_agm005688031
_cell_length_a     6.44407
_cell_length_b     7.84631
_cell_length_c     7.84631
_cell_angle_alpha  117.30988
_cell_angle_beta   102.11245
_cell_angle_gamma  102.11245
_cell_volume       322.55647
_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 0.75000 0.85905 0.14095 1.00000
  Rb2 Rb 0.25000 0.14095 0.85905 1.00000
  Ti1 Ti 0.75000 0.49799 0.50201 1.00000
  Ti2 Ti 0.25000 0.50201 0.49799 1.00000
  Te1 Te 0.89106 0.40661 0.18323 1.00000
  Te2 Te 0.60894 0.81677 0.59339 1.00000
  Te3 Te 0.10894 0.59339 0.81677 1.00000
  Te4 Te 0.39106 0.18323 0.40661 1.00000
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