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Rb2TaSnO6

Alexandria ALEX

Alex-ID: agm004934367 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb2TaSnO6
Alex-ID
agm004934367
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
282.80
ų
Cell a
5.8477
Å
Cell b
5.8475
Å
Cell c
8.2703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TaSnO6
Rb
4.00 · 20.0%
Ta
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-2.3498
eV/atom
Corrected total energy
-142.0759
eV
Raw total energy
-133.6484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
11.6990
Total magnetisation
1.6414
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

RbO4 Rb8Ta6O19 Rb3TaO4 SnO2

Computed at

2022-07-31 02:15:12.891665

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: agm004934367).

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 agm004934367
data_agm004934367
_cell_length_a     5.84770
_cell_length_b     5.84752
_cell_length_c     8.27033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.80001
_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 0.50000 0.75003 0.25006 1.00000
  Rb2 Rb 0.00000 0.24997 0.75006 1.00000
  Rb3 Rb 0.50000 0.75003 0.74994 1.00000
  Rb4 Rb 0.00000 0.24997 0.24994 1.00000
  Ta1 Ta 0.00000 0.75008 0.50000 1.00000
  Ta2 Ta 0.50000 0.24992 0.00000 1.00000
  Sn1 Sn 0.50000 0.25011 0.50000 1.00000
  Sn2 Sn 0.00000 0.74989 0.00000 1.00000
  O1 O 0.50000 0.25001 0.24359 1.00000
  O2 O 0.50000 0.25001 0.75641 1.00000
  O3 O 0.00000 0.74999 0.25641 1.00000
  O4 O 0.00000 0.74999 0.74359 1.00000
  O5 O 0.24359 0.99376 0.50000 1.00000
  O6 O 0.75641 0.99376 0.50000 1.00000
  O7 O 0.24364 0.50647 0.50000 1.00000
  O8 O 0.75636 0.50647 0.50000 1.00000
  O9 O 0.74364 0.49353 0.00000 1.00000
  O10 O 0.25636 0.49353 0.00000 1.00000
  O11 O 0.25641 0.00624 0.00000 1.00000
  O12 O 0.74359 0.00624 0.00000 1.00000
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