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Rb5Sc2O5

Alexandria ALEX

Alex-ID: agm005661889 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Sc2O5
Alex-ID
agm005661889
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.75
ų
Cell a
3.7030
Å
Cell b
10.1838
Å
Cell c
15.2964
Å
α angle
39.65
°
β angle
83.05
°
γ angle
79.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sc2O5
Rb
5.00 · 41.7%
Sc
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.2506
eV/atom
Corrected total energy
-69.2988
eV
Raw total energy
-65.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_183_spg12

Decomposition

RbScO2 Rb3ScO3 Rb

Computed at

2023-06-19 08:26:18.105833

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: agm005661889).

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 agm005661889
data_agm005661889
_cell_length_a     3.70296
_cell_length_b     10.18376
_cell_length_c     15.29636
_cell_angle_alpha  39.64711
_cell_angle_beta   83.04786
_cell_angle_gamma  79.52500
_cell_volume       361.74989
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.38757 0.23406 0.99081 1.00000
  Rb3 Rb 0.33560 0.00211 0.32669 1.00000
  Rb4 Rb 0.66440 0.99789 0.67331 1.00000
  Rb5 Rb 0.61243 0.76594 0.00919 1.00000
  Sc1 Sc 0.98742 0.23146 0.79370 1.00000
  Sc2 Sc 0.01258 0.76854 0.20630 1.00000
  O1 O 0.92533 0.87975 0.26959 1.00000
  O2 O 0.44483 0.36641 0.74393 1.00000
  O3 O 0.55517 0.63359 0.25607 1.00000
  O4 O 0.07467 0.12025 0.73041 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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