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RbAl2O

Alexandria ALEX

Alex-ID: agm002872095 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbAl2O
Alex-ID
agm002872095
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
188.34
ų
Cell a
5.1508
Å
Cell b
5.1508
Å
Cell c
7.9788
Å
α angle
71.17
°
β angle
71.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAl2O
O
2.00 · 25.0%
Al
4.00 · 50.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9527
eV/atom
Formation energy
-0.4895
eV/atom
Corrected total energy
-30.7495
eV
Raw total energy
-29.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

RbAlO2 Rb Al

Computed at

2016-01-13 21:03:48

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: agm002872095).

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 agm002872095
data_agm002872095
_cell_length_a     5.15085
_cell_length_b     5.15085
_cell_length_c     7.97875
_cell_angle_alpha  71.16856
_cell_angle_beta   71.16856
_cell_angle_gamma  90.00000
_cell_volume       188.34349
_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 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.37500 0.12500 0.25000 1.00000
  Al2 Al 0.37500 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.62500 0.75000 1.00000
  Al4 Al 0.87500 0.62500 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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