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Rb2SbO3

Alexandria ALEX

Alex-ID: agm005698966 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb2SbO3
Alex-ID
agm005698966
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.33
ų
Cell a
6.8004
Å
Cell b
6.8004
Å
Cell c
7.6986
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SbO3
Rb
4.00 · 33.3%
Sb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
-1.6875
eV/atom
Corrected total energy
-62.1142
eV
Raw total energy
-57.9004
eV

Electronic Structure

Indirect band gap
0.0528
eV
Direct band gap
0.0528
eV
DOS at Fermi level
2.8476
Total magnetisation
2.0050
μB

Additional Information

Prototype ID

AB2C3_153_spg164

Decomposition

Rb3SbO4 Rb4Sb2O5 RbSbO3

Computed at

2023-08-24 01:48:11.249268

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: agm005698966).

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 agm005698966
data_agm005698966
_cell_length_a     6.80039
_cell_length_b     6.80040
_cell_length_c     7.69861
_cell_angle_alpha  89.99988
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99997
_cell_volume       308.32678
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.66667 0.33333 0.35172 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.33333 0.66667 0.64828 1.00000
  Sb1 Sb 0.33333 0.66667 0.17617 1.00000
  Sb2 Sb 0.66667 0.33333 0.82383 1.00000
  O1 O 0.18242 0.36485 0.26919 1.00000
  O2 O 0.63515 0.81758 0.26919 1.00000
  O3 O 0.18242 0.81758 0.26919 1.00000
  O4 O 0.81758 0.63515 0.73081 1.00000
  O5 O 0.81758 0.18242 0.73081 1.00000
  O6 O 0.36485 0.18242 0.73081 1.00000
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