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Rb2Ta3TcO12

Alexandria ALEX

Alex-ID: agm004493006 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ta3TcO12
Alex-ID
agm004493006
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.22
ų
Cell a
7.4098
Å
Cell b
7.4098
Å
Cell c
7.4098
Å
α angle
60.39
°
β angle
60.39
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ta3TcO12
Rb
2.00 · 11.1%
Ta
3.00 · 16.7%
Tc
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-2.8202
eV/atom
Corrected total energy
-158.1205
eV
Raw total energy
-149.6931
eV

Electronic Structure

Indirect band gap
1.2605
eV
Direct band gap
1.3482
eV
DOS at Fermi level
-0.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

RbTcO4 Rb3Ta7O19 Ta2O5

Computed at

2022-06-20 19:19:19.697476

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: agm004493006).

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 agm004493006
data_agm004493006
_cell_length_a     7.40982
_cell_length_b     7.40982
_cell_length_c     7.40982
_cell_angle_alpha  60.39078
_cell_angle_beta   60.39078
_cell_angle_gamma  60.39078
_cell_volume       290.22139
_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 0.61468 0.61468 0.61468 1.00000
  Rb2 Rb 0.38532 0.38532 0.38532 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31355 0.31355 0.93734 1.00000
  O2 O 0.94206 0.94206 0.29852 1.00000
  O3 O 0.29852 0.94206 0.94206 1.00000
  O4 O 0.93734 0.31355 0.31355 1.00000
  O5 O 0.94206 0.29852 0.94206 1.00000
  O6 O 0.31355 0.93734 0.31355 1.00000
  O7 O 0.68645 0.68645 0.06266 1.00000
  O8 O 0.05794 0.05794 0.70148 1.00000
  O9 O 0.70148 0.05794 0.05794 1.00000
  O10 O 0.06266 0.68645 0.68645 1.00000
  O11 O 0.05794 0.70148 0.05794 1.00000
  O12 O 0.68645 0.06266 0.68645 1.00000
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