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RbAlOs

Alexandria ALEX

Alex-ID: agm002043953 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbAlOs
Alex-ID
agm002043953
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.53
ų
Cell a
4.4051
Å
Cell b
13.0580
Å
Cell c
5.2419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlOs
Os
4.00 · 33.3%
Al
4.00 · 33.3%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6040
eV/atom
Formation energy
0.3235
eV/atom
Corrected total energy
-59.8897
eV
Raw total energy
-59.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
3.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_533_spg63

Decomposition

Rb Al2Os Os

Computed at

2021-09-24 11:39:06

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: agm002043953).

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 agm002043953
data_agm002043953
_cell_length_a     4.40513
_cell_length_b     13.05800
_cell_length_c     5.24193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.52748
_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
  Os1 Os 0.00000 0.51445 0.25000 1.00000
  Os2 Os 0.00000 0.48555 0.75000 1.00000
  Os3 Os 0.50000 0.01445 0.25000 1.00000
  Os4 Os 0.50000 0.98555 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.26541 0.25000 1.00000
  Rb2 Rb 0.00000 0.73459 0.75000 1.00000
  Rb3 Rb 0.50000 0.76541 0.25000 1.00000
  Rb4 Rb 0.50000 0.23459 0.75000 1.00000
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