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Rb3Ce3Ru2

Alexandria ALEX

Alex-ID: agm012114635 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3Ce3Ru2
Alex-ID
agm012114635
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.08
ų
Cell a
10.6331
Å
Cell b
10.6331
Å
Cell c
5.1102
Å
α angle
90.18
°
β angle
90.18
°
γ angle
39.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ce3Ru2
Rb
3.00 · 37.5%
Ce
3.00 · 37.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5227
eV/atom
Formation energy
0.3014
eV/atom
Corrected total energy
-36.8449
eV
Raw total energy
-36.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
20.5362
Total magnetisation
2.7377
μB

Additional Information

Prototype ID

A2B3C3_144_spg12

Decomposition

Ce4Ru3 Ce16Ru9 Rb

Computed at

2024-06-24 11:48:45.776681

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: agm012114635).

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 agm012114635
data_agm012114635
_cell_length_a     10.63306
_cell_length_b     10.63306
_cell_length_c     5.11016
_cell_angle_alpha  90.17963
_cell_angle_beta   90.17963
_cell_angle_gamma  39.57482
_cell_volume       368.08301
_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 0.31456 0.31456 0.50165 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.68544 0.68544 0.49835 1.00000
  Ce1 Ce 0.86416 0.86416 0.01057 1.00000
  Ce2 Ce 0.13584 0.13584 0.98943 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.88160 0.88160 0.47647 1.00000
  Ru2 Ru 0.11840 0.11840 0.52353 1.00000
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