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RbTi

Alexandria ALEX

Alex-ID: agm004453003 · Space group: Pm-3n (#223)

Basic Information

Formula
RbTi
Alex-ID
agm004453003
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
1,362.14
ų
Cell a
11.0851
Å
Cell b
11.0851
Å
Cell c
11.0851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTi
Rb
6.00 · 50.0%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
2.1830
eV/atom
Formation energy
2.1830
eV/atom
Corrected total energy
-26.9796
eV
Raw total energy
-26.9795
eV

Electronic Structure

Indirect band gap
0.0653
eV
Direct band gap
0.0654
eV
DOS at Fermi level
51.7466
Total magnetisation
18.0525
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Ti Rb

Computed at

2022-05-30 14:03:56.809808

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: agm004453003).

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 agm004453003
data_agm004453003
_cell_length_a     11.08513
_cell_length_b     11.08513
_cell_length_c     11.08513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1362.14121
_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 0.25000 0.00000 0.50000 1.00000
  Rb2 Rb 0.75000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.25000 1.00000
  Rb4 Rb 0.00000 0.50000 0.75000 1.00000
  Rb5 Rb 0.50000 0.25000 0.00000 1.00000
  Rb6 Rb 0.50000 0.75000 0.00000 1.00000
  Ti1 Ti 0.25000 0.50000 0.00000 1.00000
  Ti2 Ti 0.75000 0.50000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.25000 1.00000
  Ti4 Ti 0.50000 0.00000 0.75000 1.00000
  Ti5 Ti 0.00000 0.25000 0.50000 1.00000
  Ti6 Ti 0.00000 0.75000 0.50000 1.00000
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