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Rb2BaCl6O

Alexandria ALEX

Alex-ID: agm004482754 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2BaCl6O
Alex-ID
agm004482754
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
337.37
ų
Cell a
8.1882
Å
Cell b
8.1882
Å
Cell c
7.6709
Å
α angle
57.74
°
β angle
57.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaCl6O
O
1.00 · 10.0%
Ba
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4143
eV/atom
Formation energy
-1.5717
eV/atom
Corrected total energy
-32.0563
eV
Raw total energy
-31.3540
eV

Electronic Structure

Indirect band gap
0.4045
eV
Direct band gap
0.4050
eV
DOS at Fermi level
-0.5966
Total magnetisation
2.1794
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbClO4 RbCl RbCl3 BaCl2

Computed at

2023-03-26 14:18:58.228635

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: agm004482754).

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 agm004482754
data_agm004482754
_cell_length_a     8.18817
_cell_length_b     8.18817
_cell_length_c     7.67094
_cell_angle_alpha  57.74329
_cell_angle_beta   57.74329
_cell_angle_gamma  90.00000
_cell_volume       337.37152
_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 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.29899 0.29899 0.40202 1.00000
  Cl2 Cl 0.70101 0.70101 0.59798 1.00000
  Cl3 Cl 0.25503 0.25503 0.00000 1.00000
  Cl4 Cl 0.74497 0.74497 0.00000 1.00000
  Cl5 Cl 0.74497 0.25503 0.00000 1.00000
  Cl6 Cl 0.25503 0.74497 0.00000 1.00000
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