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Rb2Ce5Ru2

Alexandria ALEX

Alex-ID: agm009748969 · Space group: Cc (#9)

Basic Information

Formula
Rb2Ce5Ru2
Alex-ID
agm009748969
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
686.53
ų
Cell a
12.2520
Å
Cell b
12.2520
Å
Cell c
7.6232
Å
α angle
91.81
°
β angle
91.81
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce5Ru2
Rb
4.00 · 22.2%
Ce
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
0.0362
eV/atom
Corrected total energy
-99.6603
eV
Raw total energy
-99.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
56.3648
Total magnetisation
-4.4480
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce16Ru9 Rb Ce

Computed at

2024-07-21 05:09:07.134895

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: agm009748969).

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 agm009748969
data_agm009748969
_cell_length_a     12.25200
_cell_length_b     12.25200
_cell_length_c     7.62324
_cell_angle_alpha  91.80857
_cell_angle_beta   91.80857
_cell_angle_gamma  36.88945
_cell_volume       686.53444
_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 0.28324 0.78070 0.00646 1.00000
  Rb2 Rb 0.78070 0.28324 0.50646 1.00000
  Rb3 Rb 0.71428 0.21367 0.99957 1.00000
  Rb4 Rb 0.21367 0.71428 0.49957 1.00000
  Ce1 Ce 0.46763 0.99128 0.98357 1.00000
  Ce2 Ce 0.99128 0.46763 0.48357 1.00000
  Ce3 Ce 0.07031 0.26898 0.20029 1.00000
  Ce4 Ce 0.77346 0.57037 0.85855 1.00000
  Ce5 Ce 0.26898 0.07031 0.70029 1.00000
  Ce6 Ce 0.57037 0.77346 0.35855 1.00000
  Ce7 Ce 0.88787 0.76042 0.80937 1.00000
  Ce8 Ce 0.23823 0.40764 0.13799 1.00000
  Ce9 Ce 0.76042 0.88787 0.30937 1.00000
  Ce10 Ce 0.40764 0.23823 0.63799 1.00000
  Ru1 Ru 0.37558 0.13267 0.35763 1.00000
  Ru2 Ru 0.64671 0.85428 0.62767 1.00000
  Ru3 Ru 0.13267 0.37558 0.85763 1.00000
  Ru4 Ru 0.85428 0.64671 0.12767 1.00000
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