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CsRbNb2O6

Alexandria ALEX

Alex-ID: agm004976216 · Space group: C2/c (#15)

Basic Information

Formula
CsRbNb2O6
Alex-ID
agm004976216
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
479.27
ų
Cell a
6.4565
Å
Cell b
8.7078
Å
Cell c
8.7078
Å
α angle
91.11
°
β angle
81.82
°
γ angle
81.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbNb2O6
Cs
2.00 · 10.0%
Rb
2.00 · 10.0%
Nb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-2.7783
eV/atom
Corrected total energy
-158.9917
eV
Raw total energy
-150.5642
eV

Electronic Structure

Indirect band gap
3.9549
eV
Direct band gap
3.9822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1575
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

CsNbO3 RbNbO3

Computed at

2022-07-31 05:41:31.573030

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: agm004976216).

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 agm004976216
data_agm004976216
_cell_length_a     6.45653
_cell_length_b     8.70782
_cell_length_c     8.70782
_cell_angle_alpha  91.11271
_cell_angle_beta   81.82047
_cell_angle_gamma  81.82047
_cell_volume       479.27093
_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
  Cs1 Cs 0.25000 0.89682 0.10318 1.00000
  Cs2 Cs 0.75000 0.10318 0.89682 1.00000
  Rb1 Rb 0.25000 0.28851 0.71149 1.00000
  Rb2 Rb 0.75000 0.71149 0.28851 1.00000
  Nb1 Nb 0.25836 0.78662 0.62734 1.00000
  Nb2 Nb 0.24164 0.37266 0.21338 1.00000
  Nb3 Nb 0.74164 0.21338 0.37266 1.00000
  Nb4 Nb 0.75836 0.62734 0.78662 1.00000
  O1 O 0.20398 0.96113 0.75254 1.00000
  O2 O 0.29602 0.24746 0.03887 1.00000
  O3 O 0.79602 0.03887 0.24746 1.00000
  O4 O 0.70398 0.75254 0.96113 1.00000
  O5 O 0.32300 0.84098 0.42953 1.00000
  O6 O 0.17700 0.57047 0.15902 1.00000
  O7 O 0.67700 0.15902 0.57047 1.00000
  O8 O 0.82300 0.42953 0.84098 1.00000
  O9 O 0.00668 0.67950 0.65048 1.00000
  O10 O 0.49332 0.34952 0.32050 1.00000
  O11 O 0.99332 0.32050 0.34952 1.00000
  O12 O 0.50668 0.65048 0.67950 1.00000
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