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RbRu5Se8

Alexandria ALEX

Alex-ID: agm006114770 · Space group: Cm (#8)

Basic Information

Formula
RbRu5Se8
Alex-ID
agm006114770
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
295.56
ų
Cell a
3.7103
Å
Cell b
8.8412
Å
Cell c
9.4987
Å
α angle
104.43
°
β angle
101.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbRu5Se8
Rb
1.00 · 7.1%
Ru
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.3454
eV/atom
Corrected total energy
-80.1070
eV
Raw total energy
-80.1070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_197_spg8

Decomposition

Rb2Se RuSe2 Ru

Computed at

2023-08-11 07:36:13.147542

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: agm006114770).

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 agm006114770
data_agm006114770
_cell_length_a     3.71027
_cell_length_b     8.84123
_cell_length_c     9.49867
_cell_angle_alpha  104.42928
_cell_angle_beta   101.26252
_cell_angle_gamma  90.00000
_cell_volume       295.55964
_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 0.48112 0.49509 0.96223 1.00000
  Ru1 Ru 0.29875 0.69293 0.59750 1.00000
  Ru2 Ru 0.70280 0.31066 0.40560 1.00000
  Ru3 Ru 0.34040 0.00602 0.68080 1.00000
  Ru4 Ru 0.64585 0.98383 0.29171 1.00000
  Ru5 Ru 0.02008 0.99364 0.04017 1.00000
  Se1 Se 0.23650 0.14556 0.47301 1.00000
  Se2 Se 0.75780 0.85423 0.51561 1.00000
  Se3 Se 0.17947 0.48586 0.35894 1.00000
  Se4 Se 0.82477 0.52225 0.64955 1.00000
  Se5 Se 0.09179 0.80506 0.18358 1.00000
  Se6 Se 0.91609 0.15586 0.83217 1.00000
  Se7 Se 0.43543 0.86112 0.87086 1.00000
  Se8 Se 0.56913 0.18789 0.13827 1.00000
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