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RbTiRu2

Alexandria ALEX

Alex-ID: agm002899208 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbTiRu2
Alex-ID
agm002899208
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
216.82
ų
Cell a
5.1510
Å
Cell b
5.1510
Å
Cell c
8.9466
Å
α angle
73.27
°
β angle
73.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiRu2
Ru
4.00 · 50.0%
Rb
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4852
eV/atom
Formation energy
1.1039
eV/atom
Corrected total energy
-45.9973
eV
Raw total energy
-45.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.0126
Total magnetisation
1.2311
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb TiRu Ru

Computed at

2016-12-19 06:20:07

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: agm002899208).

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 agm002899208
data_agm002899208
_cell_length_a     5.15100
_cell_length_b     5.15100
_cell_length_c     8.94658
_cell_angle_alpha  73.26919
_cell_angle_beta   73.26919
_cell_angle_gamma  90.00000
_cell_volume       216.81547
_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
  Ru1 Ru 0.37525 0.12500 0.25000 1.00000
  Ru2 Ru 0.37475 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.62475 0.75000 1.00000
  Ru4 Ru 0.87500 0.62525 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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