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RbTcO3

Alexandria ALEX

Alex-ID: agm005755229 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbTcO3
Alex-ID
agm005755229
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
388.61
ų
Cell a
4.8539
Å
Cell b
6.7986
Å
Cell c
11.7975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTcO3
Rb
4.00 · 20.0%
Tc
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-1.9826
eV/atom
Corrected total energy
-144.4856
eV
Raw total energy
-136.0581
eV

Electronic Structure

Indirect band gap
0.0998
eV
Direct band gap
0.1239
eV
DOS at Fermi level
3.2795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8584_spg15

Decomposition

Rb3(TcO4)2 TcO2 Tc

Computed at

2023-07-05 10:39:43.856195

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: agm005755229).

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 agm005755229
data_agm005755229
_cell_length_a     4.85393
_cell_length_b     6.79862
_cell_length_c     11.79751
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  93.46286
_cell_volume       388.60714
_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 0.75055 0.74873 0.57561 1.00000
  Rb2 Rb 0.24945 0.25127 0.42439 1.00000
  Rb3 Rb 0.74945 0.25127 0.07561 1.00000
  Rb4 Rb 0.25055 0.74873 0.92439 1.00000
  Tc1 Tc 0.74796 0.24914 0.71013 1.00000
  Tc2 Tc 0.24796 0.24914 0.78987 1.00000
  Tc3 Tc 0.75204 0.75086 0.21013 1.00000
  Tc4 Tc 0.25204 0.75086 0.28987 1.00000
  O1 O 0.06020 0.05315 0.70211 1.00000
  O2 O 0.93509 0.44482 0.79836 1.00000
  O3 O 0.25099 0.75032 0.44120 1.00000
  O4 O 0.75099 0.75032 0.05880 1.00000
  O5 O 0.43509 0.44482 0.70164 1.00000
  O6 O 0.56020 0.05315 0.79789 1.00000
  O7 O 0.06491 0.55518 0.20164 1.00000
  O8 O 0.24901 0.24968 0.94120 1.00000
  O9 O 0.56491 0.55518 0.29836 1.00000
  O10 O 0.93980 0.94685 0.29789 1.00000
  O11 O 0.43980 0.94685 0.20211 1.00000
  O12 O 0.74901 0.24968 0.55880 1.00000
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