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Rb4LaSm3O8

Alexandria ALEX

Alex-ID: agm044804283 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4LaSm3O8
Alex-ID
agm044804283
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.03
ų
Cell a
7.8267
Å
Cell b
7.8267
Å
Cell c
7.8267
Å
α angle
55.55
°
β angle
55.55
°
γ angle
55.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4LaSm3O8
Rb
4.00 · 25.0%
La
1.00 · 6.3%
Sm
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.9561
eV/atom
Corrected total energy
-109.9314
eV
Raw total energy
-104.3130
eV

Electronic Structure

Indirect band gap
3.4071
eV
Direct band gap
3.4071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

RbSmO2 RbLaO2

Computed at

2024-11-08 13:58:18.974600

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: agm044804283).

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 agm044804283
data_agm044804283
_cell_length_a     7.82670
_cell_length_b     7.82670
_cell_length_c     7.82670
_cell_angle_alpha  55.55419
_cell_angle_beta   55.55419
_cell_angle_gamma  55.55419
_cell_volume       304.03049
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  O1 O 0.77043 0.77043 0.27982 1.00000
  O2 O 0.27982 0.77043 0.77043 1.00000
  O3 O 0.72647 0.72647 0.72647 1.00000
  O4 O 0.77043 0.27982 0.77043 1.00000
  O5 O 0.22957 0.72018 0.22957 1.00000
  O6 O 0.27353 0.27353 0.27353 1.00000
  O7 O 0.72018 0.22957 0.22957 1.00000
  O8 O 0.22957 0.22957 0.72018 1.00000
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