Navigation

HEAS Data Platform · Materials Science Database

RbCe5Ti3

Alexandria ALEX

Alex-ID: agm072729971 · Space group: P6/mmm (#191)

Basic Information

Formula
RbCe5Ti3
Alex-ID
agm072729971
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
248.22
ų
Cell a
5.9695
Å
Cell b
5.9695
Å
Cell c
8.0434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCe5Ti3
Rb
1.00 · 11.1%
Ce
5.00 · 55.6%
Ti
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5216
eV/atom
Formation energy
0.5216
eV/atom
Corrected total energy
-49.6273
eV
Raw total energy
-49.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.9573
Total magnetisation
1.4640
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Rb Ce Ti

Computed at

2025-02-17 19:04:32

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: agm072729971).

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 agm072729971
data_agm072729971
_cell_length_a     5.96946
_cell_length_b     5.96946
_cell_length_c     8.04337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.22077
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.82665 1.00000
  Ce3 Ce 0.33333 0.66667 0.17335 1.00000
  Ce4 Ce 0.33333 0.66667 0.82665 1.00000
  Ce5 Ce 0.66667 0.33333 0.17335 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
Get direct link