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Rb2BaO2

Alexandria ALEX

Alex-ID: agm003397342 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2BaO2
Alex-ID
agm003397342
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
553.22
ų
Cell a
7.3243
Å
Cell b
7.5740
Å
Cell c
10.0015
Å
α angle
90.00
°
β angle
94.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaO2
Rb
8.00 · 40.0%
Ba
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.8106
eV/atom
Corrected total energy
-91.3088
eV
Raw total energy
-85.6905
eV

Electronic Structure

Indirect band gap
1.2992
eV
Direct band gap
1.2992
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.2722
μB

Additional Information

Prototype ID

AB2C2_174_spg14

Decomposition

Rb14Ba2O9 BaO

Computed at

2022-02-11 11:01:21.443881

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: agm003397342).

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 agm003397342
data_agm003397342
_cell_length_a     7.32432
_cell_length_b     7.57398
_cell_length_c     10.00149
_cell_angle_alpha  90.00000
_cell_angle_beta   94.36558
_cell_angle_gamma  90.00000
_cell_volume       553.21605
_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 0.52448 0.24953 0.01261 1.00000
  Rb2 Rb 0.02448 0.25047 0.01261 1.00000
  Rb3 Rb 0.97552 0.74953 0.98739 1.00000
  Rb4 Rb 0.47552 0.75047 0.98739 1.00000
  Rb5 Rb 0.91173 0.64730 0.31943 1.00000
  Rb6 Rb 0.41173 0.85270 0.31943 1.00000
  Rb7 Rb 0.58827 0.14730 0.68057 1.00000
  Rb8 Rb 0.08827 0.35270 0.68057 1.00000
  Ba1 Ba 0.35226 0.38709 0.36399 1.00000
  Ba2 Ba 0.64774 0.61291 0.63601 1.00000
  Ba3 Ba 0.85226 0.11291 0.36399 1.00000
  Ba4 Ba 0.14774 0.88709 0.63601 1.00000
  O1 O 0.73195 0.95232 0.15121 1.00000
  O2 O 0.23195 0.54768 0.15121 1.00000
  O3 O 0.76805 0.45232 0.84879 1.00000
  O4 O 0.26805 0.04768 0.84879 1.00000
  O5 O 0.69926 0.39677 0.44517 1.00000
  O6 O 0.19926 0.10323 0.44517 1.00000
  O7 O 0.80074 0.89677 0.55483 1.00000
  O8 O 0.30074 0.60323 0.55483 1.00000
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