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RbScCuO3

Alexandria ALEX

Alex-ID: agm005023402 · Space group: P2_1/m (#11)

Basic Information

Formula
RbScCuO3
Alex-ID
agm005023402
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.97
ų
Cell a
3.3453
Å
Cell b
7.3770
Å
Cell c
8.4205
Å
α angle
108.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbScCuO3
Rb
2.00 · 16.7%
Sc
2.00 · 16.7%
Cu
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-2.2322
eV/atom
Corrected total energy
-79.4532
eV
Raw total energy
-75.2394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.6122
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

RbCuO2 RbCuO Sc2O3

Computed at

2022-07-09 14:18:27.842879

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: agm005023402).

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 agm005023402
data_agm005023402
_cell_length_a     3.34530
_cell_length_b     7.37695
_cell_length_c     8.42046
_cell_angle_alpha  108.57838
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.97249
_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 0.25000 0.20461 0.22779 1.00000
  Rb2 Rb 0.75000 0.79539 0.77221 1.00000
  Sc1 Sc 0.25000 0.65557 0.13140 1.00000
  Sc2 Sc 0.75000 0.34443 0.86860 1.00000
  Cu1 Cu 0.25000 0.12893 0.60014 1.00000
  Cu2 Cu 0.75000 0.87107 0.39986 1.00000
  O1 O 0.75000 0.85109 0.15962 1.00000
  O2 O 0.25000 0.14891 0.84038 1.00000
  O3 O 0.25000 0.78239 0.42905 1.00000
  O4 O 0.75000 0.21761 0.57095 1.00000
  O5 O 0.75000 0.46209 0.12103 1.00000
  O6 O 0.25000 0.53791 0.87897 1.00000
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