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Rb3SmAl2O6

Alexandria ALEX

Alex-ID: agm004664355 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3SmAl2O6
Alex-ID
agm004664355
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
244.98
ų
Cell a
6.1711
Å
Cell b
6.1711
Å
Cell c
7.4280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SmAl2O6
Rb
3.00 · 25.0%
Sm
1.00 · 8.3%
Al
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-2.6989
eV/atom
Corrected total energy
-77.2529
eV
Raw total energy
-73.0391
eV

Electronic Structure

Indirect band gap
2.1078
eV
Direct band gap
2.1078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_185_spg164

Decomposition

RbSmO2 RbAlO2

Computed at

2022-06-28 09:14:44.763918

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: agm004664355).

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 agm004664355
data_agm004664355
_cell_length_a     6.17106
_cell_length_b     6.17106
_cell_length_c     7.42801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.97553
_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 0.33333 0.66667 0.75002 1.00000
  Rb2 Rb 0.66667 0.33333 0.24998 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.69818 1.00000
  Al2 Al 0.33333 0.66667 0.30182 1.00000
  O1 O 0.65351 0.82675 0.30226 1.00000
  O2 O 0.17325 0.34649 0.30226 1.00000
  O3 O 0.17325 0.82675 0.30226 1.00000
  O4 O 0.82675 0.65351 0.69774 1.00000
  O5 O 0.34649 0.17325 0.69774 1.00000
  O6 O 0.82675 0.17325 0.69774 1.00000
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