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Rb2TcO3

Alexandria ALEX

Alex-ID: agm082752575 · Space group: C2/m (#12)

Basic Information

Formula
Rb2TcO3
Alex-ID
agm082752575
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.85
ų
Cell a
7.2671
Å
Cell b
7.2671
Å
Cell c
7.3427
Å
α angle
77.70
°
β angle
102.30
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TcO3
Rb
4.00 · 33.3%
Tc
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9006
eV/atom
Corrected total energy
-77.1593
eV
Raw total energy
-72.9455
eV

Electronic Structure

Indirect band gap
1.5271
eV
Direct band gap
1.5847
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_957_spg69

Decomposition

Rb2TcO3

Computed at

2025-03-02 02:25:51

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: agm082752575).

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 agm082752575
data_agm082752575
_cell_length_a     7.26713
_cell_length_b     7.26713
_cell_length_c     7.34269
_cell_angle_alpha  77.69699
_cell_angle_beta   102.30301
_cell_angle_gamma  62.56422
_cell_volume       313.84858
_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 0.75016 0.24984 0.52477 1.00000
  Rb2 Rb 0.24984 0.75016 0.47523 1.00000
  Rb3 Rb 0.20458 0.20458 0.00000 1.00000
  Rb4 Rb 0.79542 0.79542 0.00000 1.00000
  Tc1 Tc 0.36793 0.63207 0.04062 1.00000
  Tc2 Tc 0.63207 0.36793 0.95938 1.00000
  O1 O 0.48660 0.27237 0.80770 1.00000
  O2 O 0.51340 0.72763 0.19230 1.00000
  O3 O 0.72763 0.51340 0.80770 1.00000
  O4 O 0.27237 0.48660 0.19230 1.00000
  O5 O 0.14832 0.85168 0.80690 1.00000
  O6 O 0.85168 0.14832 0.19310 1.00000
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