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Rb3ScO3

Alexandria ALEX

Alex-ID: agm003544167 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3ScO3
Alex-ID
agm003544167
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.78
ų
Cell a
7.1216
Å
Cell b
7.1216
Å
Cell c
7.1228
Å
α angle
95.88
°
β angle
95.88
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ScO3
Rb
6.00 · 42.9%
Sc
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-2.2957
eV/atom
Corrected total energy
-80.3570
eV
Raw total energy
-76.1433
eV

Electronic Structure

Indirect band gap
2.5108
eV
Direct band gap
2.5108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2162
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Rb3ScO3

Computed at

2022-04-03 06:38:23.175058

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: agm003544167).

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 agm003544167
data_agm003544167
_cell_length_a     7.12156
_cell_length_b     7.12156
_cell_length_c     7.12281
_cell_angle_alpha  95.87615
_cell_angle_beta   95.87615
_cell_angle_gamma  115.92505
_cell_volume       318.78375
_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 0.63541 0.63541 0.35303 1.00000
  Rb2 Rb 0.20242 0.79758 0.50000 1.00000
  Rb3 Rb 0.79758 0.20242 0.50000 1.00000
  Rb4 Rb 0.26176 0.73824 0.00000 1.00000
  Rb5 Rb 0.73824 0.26176 0.00000 1.00000
  Rb6 Rb 0.36459 0.36459 0.64697 1.00000
  Sc1 Sc 0.83122 0.83122 0.85191 1.00000
  Sc2 Sc 0.16878 0.16878 0.14809 1.00000
  O1 O 0.89825 0.89825 0.14632 1.00000
  O2 O 0.84027 0.57277 0.73405 1.00000
  O3 O 0.57277 0.84027 0.73405 1.00000
  O4 O 0.15973 0.42723 0.26595 1.00000
  O5 O 0.42723 0.15973 0.26595 1.00000
  O6 O 0.10175 0.10175 0.85368 1.00000
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