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Rb2SrO6

Alexandria ALEX

Alex-ID: agm097197280 · Space group: P-1 (#2)

Basic Information

Formula
Rb2SrO6
Alex-ID
agm097197280
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.49
ų
Cell a
4.8136
Å
Cell b
4.8080
Å
Cell c
7.6518
Å
α angle
87.81
°
β angle
78.70
°
γ angle
90.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrO6
Rb
2.00 · 22.2%
Sr
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-1.4971
eV/atom
Corrected total energy
-46.8474
eV
Raw total energy
-42.6337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
2.9761
Total magnetisation
2.0014
μB

Additional Information

Prototype ID

AB2C6_5371_spg12

Decomposition

Rb2O3 SrO RbO4

Computed at

2025-04-08 14:08:02

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: agm097197280).

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 agm097197280
data_agm097197280
_cell_length_a     4.81361
_cell_length_b     4.80797
_cell_length_c     7.65183
_cell_angle_alpha  87.80947
_cell_angle_beta   78.70013
_cell_angle_gamma  90.79663
_cell_volume       173.49041
_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 0.13992 0.06759 0.00352 1.00000
  Rb2 Rb 0.97119 0.04348 0.49645 1.00000
  Sr1 Sr 0.55554 0.55554 0.25000 1.00000
  O1 O 0.67844 0.63892 0.86516 1.00000
  O2 O 0.43271 0.47223 0.63486 1.00000
  O3 O 0.05555 0.55555 0.25000 1.00000
  O4 O 0.70098 0.38641 0.81374 1.00000
  O5 O 0.55551 0.05553 0.25000 1.00000
  O6 O 0.41016 0.72474 0.68627 1.00000
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