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Rb3Pa3RuSe8

Alexandria ALEX

Alex-ID: agm004685204 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Pa3RuSe8
Alex-ID
agm004685204
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
468.04
ų
Cell a
8.0025
Å
Cell b
7.9977
Å
Cell c
9.6242
Å
α angle
114.53
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pa3RuSe8
Rb
3.00 · 20.0%
Pa
3.00 · 20.0%
Ru
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-1.1254
eV/atom
Corrected total energy
-85.4803
eV
Raw total energy
-85.4803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
18.8237
Total magnetisation
4.0144
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

PaRu3 RbPa2Se5 Rb3PaSe4 Ru

Computed at

2023-02-13 03:25:42.944590

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: agm004685204).

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 agm004685204
data_agm004685204
_cell_length_a     8.00250
_cell_length_b     7.99765
_cell_length_c     9.62422
_cell_angle_alpha  114.52608
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02005
_cell_volume       468.04305
_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
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26422 0.52845 0.29303 1.00000
  Se2 Se 0.73578 0.47155 0.70697 1.00000
  Se3 Se 0.78399 0.56799 0.31370 1.00000
  Se4 Se 0.21601 0.43201 0.68630 1.00000
  Se5 Se 0.78400 0.02944 0.31361 1.00000
  Se6 Se 0.21600 0.97056 0.68639 1.00000
  Se7 Se 0.24544 0.02944 0.31361 1.00000
  Se8 Se 0.75456 0.97056 0.68639 1.00000
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