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Rb2Ba3Cl2O5

Alexandria ALEX

Alex-ID: agm002174178 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2Ba3Cl2O5
Alex-ID
agm002174178
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
282.98
ų
Cell a
4.6897
Å
Cell b
4.6897
Å
Cell c
13.2889
Å
α angle
100.18
°
β angle
100.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba3Cl2O5
O
5.00 · 41.7%
Ba
3.00 · 25.0%
Rb
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.6174
eV/atom
Formation energy
-1.6994
eV/atom
Corrected total energy
-55.3950
eV
Raw total energy
-51.8835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.6339
Total magnetisation
2.2211
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

RbBa2O6 RbCl Ba2Cl2O BaO

Computed at

2018-06-16 02:05:07

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: agm002174178).

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 agm002174178
data_agm002174178
_cell_length_a     4.68969
_cell_length_b     4.68969
_cell_length_c     13.28887
_cell_angle_alpha  100.18441
_cell_angle_beta   100.18441
_cell_angle_gamma  89.99933
_cell_volume       282.98035
_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
  O1 O 0.09846 0.59835 0.19700 1.00000
  O2 O 0.90154 0.40165 0.80300 1.00000
  O3 O 0.59835 0.09846 0.19700 1.00000
  O4 O 0.40165 0.90154 0.80300 1.00000
  O5 O 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.16296 0.16296 0.32578 1.00000
  Ba2 Ba 0.83704 0.83704 0.67422 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.40528 0.40528 0.81047 1.00000
  Rb2 Rb 0.59472 0.59472 0.18953 1.00000
  Cl1 Cl 0.71263 0.71263 0.42562 1.00000
  Cl2 Cl 0.28737 0.28737 0.57438 1.00000
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