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Rb2Ba2CuO6

Alexandria ALEX

Alex-ID: agm002174690 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2Ba2CuO6
Alex-ID
agm002174690
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.12
ų
Cell a
4.0604
Å
Cell b
4.0604
Å
Cell c
12.8867
Å
α angle
99.07
°
β angle
99.07
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba2CuO6
O
6.00 · 54.5%
Cu
1.00 · 9.1%
Ba
2.00 · 18.2%
Rb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-1.6750
eV/atom
Corrected total energy
-58.1146
eV
Raw total energy
-53.9008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.0802
Total magnetisation
2.2495
μB

Additional Information

Prototype ID

AB2C2D6_29_spg139

Decomposition

Rb2O3 Rb2BaO6 RbCuO2 BaO

Computed at

2018-06-16 03:48:05

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: agm002174690).

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 agm002174690
data_agm002174690
_cell_length_a     4.06040
_cell_length_b     4.06040
_cell_length_c     12.88666
_cell_angle_alpha  99.06740
_cell_angle_beta   99.06740
_cell_angle_gamma  89.98286
_cell_volume       207.11783
_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 0.81528 0.81528 0.63031 1.00000
  O2 O 0.18472 0.18472 0.36968 1.00000
  O3 O 0.42497 0.42497 0.84982 1.00000
  O4 O 0.57502 0.57502 0.15017 1.00000
  O5 O 1.00000 0.50000 1.00000 1.00000
  O6 O 0.50000 1.00000 1.00000 1.00000
  Cu1 Cu 0.50000 0.50000 1.00000 1.00000
  Ba1 Ba 0.92440 0.92440 0.84875 1.00000
  Ba2 Ba 0.07559 0.07559 0.15124 1.00000
  Rb1 Rb 0.69528 0.69528 0.39073 1.00000
  Rb2 Rb 0.30472 0.30472 0.60927 1.00000
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