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Rb2TcO6

Alexandria ALEX

Alex-ID: agm003484928 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Rb2TcO6
Alex-ID
agm003484928
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
401.87
ų
Cell a
5.8247
Å
Cell b
5.8247
Å
Cell c
11.8451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TcO6
Rb
4.00 · 22.2%
Tc
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5116
eV/atom
Formation energy
-1.3554
eV/atom
Corrected total energy
-108.4985
eV
Raw total energy
-100.0711
eV

Electronic Structure

Indirect band gap
0.4005
eV
Direct band gap
0.4107
eV
DOS at Fermi level
-0.8297
Total magnetisation
6.0035
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

Rb2O3 RbTcO4 RbO4

Computed at

2022-03-10 10:46:23.943287

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: agm003484928).

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 agm003484928
data_agm003484928
_cell_length_a     5.82466
_cell_length_b     5.82466
_cell_length_c     11.84514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.86664
_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 0.33698 1.00000
  Rb2 Rb 0.50000 0.50000 0.83698 1.00000
  Rb3 Rb 0.50000 0.50000 0.16302 1.00000
  Rb4 Rb 0.00000 0.00000 0.66302 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  O1 O 0.34092 0.34092 0.38727 1.00000
  O2 O 0.65908 0.65908 0.38727 1.00000
  O3 O 0.15908 0.84092 0.88727 1.00000
  O4 O 0.84092 0.15908 0.88727 1.00000
  O5 O 0.15908 0.84092 0.11273 1.00000
  O6 O 0.84092 0.15908 0.11273 1.00000
  O7 O 0.34092 0.34092 0.61273 1.00000
  O8 O 0.65908 0.65908 0.61273 1.00000
  O9 O 0.22781 0.22781 0.00000 1.00000
  O10 O 0.77219 0.77219 0.00000 1.00000
  O11 O 0.27219 0.72781 0.50000 1.00000
  O12 O 0.72781 0.27219 0.50000 1.00000
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