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Rb2AlO2

Alexandria ALEX

Alex-ID: agm002297541 · Space group: Immm (#71)

Basic Information

Formula
Rb2AlO2
Alex-ID
agm002297541
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
134.53
ų
Cell a
2.9175
Å
Cell b
8.3578
Å
Cell c
8.3578
Å
α angle
42.28
°
β angle
79.64
°
γ angle
79.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AlO2
O
2.00 · 40.0%
Al
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5376
eV/atom
Formation energy
-1.7698
eV/atom
Corrected total energy
-24.4463
eV
Raw total energy
-23.0417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_423_spg71

Decomposition

RbAlO2 Rb

Computed at

2018-08-29 17:25:20

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: agm002297541).

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 agm002297541
data_agm002297541
_cell_length_a     2.91747
_cell_length_b     8.35777
_cell_length_c     8.35777
_cell_angle_alpha  42.28044
_cell_angle_beta   79.64348
_cell_angle_gamma  79.64348
_cell_volume       134.53250
_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
  O1 O 0.50000 0.79689 0.20311 1.00000
  O2 O 0.50000 0.20311 0.79689 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.11967 0.38291 0.38291 1.00000
  Rb2 Rb 0.88033 0.61709 0.61709 1.00000
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