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RbTaNb2O8

Alexandria ALEX

Alex-ID: agm004874859 · Space group: C2/m (#12)

Basic Information

Formula
RbTaNb2O8
Alex-ID
agm004874859
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.18
ų
Cell a
5.5016
Å
Cell b
5.5016
Å
Cell c
7.3873
Å
α angle
78.11
°
β angle
78.11
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTaNb2O8
Rb
1.00 · 8.3%
Ta
1.00 · 8.3%
Nb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-3.0007
eV/atom
Corrected total energy
-108.6342
eV
Raw total energy
-103.0159
eV

Electronic Structure

Indirect band gap
2.5792
eV
Direct band gap
2.5792
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_194_spg12

Decomposition

TaNbO5 Rb3Ta7O19 Rb3Nb7O19

Computed at

2023-01-06 00:22:00.589630

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: agm004874859).

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 agm004874859
data_agm004874859
_cell_length_a     5.50160
_cell_length_b     5.50164
_cell_length_c     7.38727
_cell_angle_alpha  78.10869
_cell_angle_beta   78.10864
_cell_angle_gamma  69.05090
_cell_volume       202.17990
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.42109 0.42109 0.72684 1.00000
  Nb2 Nb 0.57891 0.57891 0.27316 1.00000
  O1 O 0.25199 0.78903 0.18228 1.00000
  O2 O 0.77852 0.77847 0.10915 1.00000
  O3 O 0.78900 0.25197 0.18229 1.00000
  O4 O 0.74801 0.21097 0.81772 1.00000
  O5 O 0.22148 0.22153 0.89085 1.00000
  O6 O 0.21100 0.74803 0.81771 1.00000
  O7 O 0.63908 0.63908 0.49917 1.00000
  O8 O 0.36092 0.36092 0.50083 1.00000
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