Navigation

HEAS Data Platform · Materials Science Database

RbSrAlO3

Alexandria ALEX

Alex-ID: agm005029902 · Space group: C2/m (#12)

Basic Information

Formula
RbSrAlO3
Alex-ID
agm005029902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.47
ų
Cell a
3.8454
Å
Cell b
7.0538
Å
Cell c
7.9802
Å
α angle
105.11
°
β angle
90.00
°
γ angle
105.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSrAlO3
Rb
2.00 · 16.7%
Sr
2.00 · 16.7%
Al
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3458
eV/atom
Formation energy
-2.6035
eV/atom
Corrected total energy
-73.7968
eV
Raw total energy
-69.5830
eV

Electronic Structure

Indirect band gap
0.9497
eV
Direct band gap
1.3739
eV
DOS at Fermi level
-0.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_608_spg12

Decomposition

RbAlO2 SrO

Computed at

2022-07-26 09:09:08.607121

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: agm005029902).

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 agm005029902
data_agm005029902
_cell_length_a     3.84542
_cell_length_b     7.05381
_cell_length_c     7.98023
_cell_angle_alpha  105.11221
_cell_angle_beta   90.00000
_cell_angle_gamma  105.81769
_cell_volume       200.47435
_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 0.34933 0.69865 0.93123 1.00000
  Rb2 Rb 0.65067 0.30135 0.06877 1.00000
  Sr1 Sr 0.65771 0.31541 0.58475 1.00000
  Sr2 Sr 0.34229 0.68459 0.41525 1.00000
  Al1 Al 0.00809 0.01618 0.29229 1.00000
  Al2 Al 0.99191 0.98382 0.70771 1.00000
  O1 O 0.87029 0.74059 0.21760 1.00000
  O2 O 0.85311 0.70621 0.64744 1.00000
  O3 O 0.50808 0.01617 0.31204 1.00000
  O4 O 0.14689 0.29379 0.35256 1.00000
  O5 O 0.49192 0.98383 0.68796 1.00000
  O6 O 0.12971 0.25941 0.78240 1.00000
Get direct link