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Rb12BaO7

Alexandria ALEX

Alex-ID: agm005773870 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb12BaO7
Alex-ID
agm005773870
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
643.78
ų
Cell a
10.3100
Å
Cell b
9.1604
Å
Cell c
9.1604
Å
α angle
106.79
°
β angle
112.03
°
γ angle
112.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12BaO7
Rb
12.00 · 60.0%
Ba
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.2787
eV/atom
Corrected total energy
-73.8154
eV
Raw total energy
-68.8993
eV

Electronic Structure

Indirect band gap
0.0712
eV
Direct band gap
0.1571
eV
DOS at Fermi level
13.7253
Total magnetisation
0.4247
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Rb14Ba2O9 Rb2O

Computed at

2023-07-16 05:03:36.111171

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: agm005773870).

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 agm005773870
data_agm005773870
_cell_length_a     10.31003
_cell_length_b     9.16036
_cell_length_c     9.16036
_cell_angle_alpha  106.79052
_cell_angle_beta   112.03470
_cell_angle_gamma  112.03470
_cell_volume       643.77564
_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 0.19183 0.50867 0.12177 1.00000
  Rb2 Rb 0.92994 0.12177 0.61310 1.00000
  Rb3 Rb 0.63804 0.80351 0.07500 1.00000
  Rb4 Rb 0.43696 0.07500 0.27149 1.00000
  Rb5 Rb 0.31684 0.38690 0.50867 1.00000
  Rb6 Rb 0.16547 0.72851 0.80351 1.00000
  Rb7 Rb 0.83453 0.27149 0.19649 1.00000
  Rb8 Rb 0.68316 0.61310 0.49133 1.00000
  Rb9 Rb 0.56304 0.92500 0.72851 1.00000
  Rb10 Rb 0.36196 0.19649 0.92500 1.00000
  Rb11 Rb 0.07006 0.87823 0.38690 1.00000
  Rb12 Rb 0.80817 0.49133 0.87823 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12188 0.78633 0.09930 1.00000
  O2 O 0.97742 0.09930 0.31297 1.00000
  O3 O 0.66445 0.68703 0.78633 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.33555 0.31297 0.21367 1.00000
  O6 O 0.02258 0.90070 0.68703 1.00000
  O7 O 0.87812 0.21367 0.90070 1.00000
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