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Rb5Zr2O6

Alexandria ALEX

Alex-ID: agm005672734 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb5Zr2O6
Alex-ID
agm005672734
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
710.84
ų
Cell a
7.0488
Å
Cell b
7.0488
Å
Cell c
15.2250
Å
α angle
85.92
°
β angle
85.92
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Zr2O6
Rb
10.00 · 38.5%
Zr
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-2.3966
eV/atom
Corrected total energy
-165.6790
eV
Raw total energy
-157.2515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
3.9263
Total magnetisation
0.6283
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Rb2ZrO3 Rb

Computed at

2023-06-21 17:56:06.181310

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: agm005672734).

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 agm005672734
data_agm005672734
_cell_length_a     7.04883
_cell_length_b     7.04883
_cell_length_c     15.22498
_cell_angle_alpha  85.91504
_cell_angle_beta   85.91504
_cell_angle_gamma  70.61056
_cell_volume       710.84115
_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 0.68959 0.22380 0.96989 1.00000
  Rb2 Rb 0.77620 0.31041 0.53011 1.00000
  Rb3 Rb 0.31041 0.77620 0.03011 1.00000
  Rb4 Rb 0.22380 0.68959 0.46989 1.00000
  Rb5 Rb 0.82072 0.87652 0.70028 1.00000
  Rb6 Rb 0.12348 0.17928 0.79972 1.00000
  Rb7 Rb 0.17928 0.12348 0.29972 1.00000
  Rb8 Rb 0.87652 0.82072 0.20028 1.00000
  Rb9 Rb 0.43336 0.56664 0.75000 1.00000
  Rb10 Rb 0.56664 0.43336 0.25000 1.00000
  Zr1 Zr 0.35448 0.09769 0.57866 1.00000
  Zr2 Zr 0.90231 0.64552 0.92134 1.00000
  Zr3 Zr 0.64552 0.90231 0.42134 1.00000
  Zr4 Zr 0.09769 0.35448 0.07866 1.00000
  O1 O 0.10685 0.04302 0.61803 1.00000
  O2 O 0.95698 0.89315 0.88197 1.00000
  O3 O 0.89315 0.95698 0.38197 1.00000
  O4 O 0.04302 0.10685 0.11803 1.00000
  O5 O 0.45577 0.22517 0.66575 1.00000
  O6 O 0.77483 0.54423 0.83425 1.00000
  O7 O 0.54423 0.77483 0.33425 1.00000
  O8 O 0.22517 0.45577 0.16575 1.00000
  O9 O 0.57671 0.82453 0.55332 1.00000
  O10 O 0.17547 0.42329 0.94668 1.00000
  O11 O 0.42329 0.17547 0.44668 1.00000
  O12 O 0.82453 0.57671 0.05332 1.00000
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