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Rb2Cd2TcO6

Alexandria ALEX

Alex-ID: agm004580947 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Cd2TcO6
Alex-ID
agm004580947
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.00
ų
Cell a
5.7589
Å
Cell b
5.7589
Å
Cell c
6.8016
Å
α angle
99.15
°
β angle
99.15
°
γ angle
118.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd2TcO6
Rb
2.00 · 18.2%
Cd
2.00 · 18.2%
Tc
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1749
eV/atom
Formation energy
-1.6275
eV/atom
Corrected total energy
-61.8005
eV
Raw total energy
-57.5867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
3.4230
Total magnetisation
0.4032
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CdO Rb2TcO4

Computed at

2022-06-24 18:55:59.526707

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: agm004580947).

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 agm004580947
data_agm004580947
_cell_length_a     5.75891
_cell_length_b     5.75891
_cell_length_c     6.80161
_cell_angle_alpha  99.15358
_cell_angle_beta   99.15358
_cell_angle_gamma  118.21279
_cell_volume       188.99511
_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 0.82540 0.17460 0.00000 1.00000
  Rb2 Rb 0.17460 0.82540 0.00000 1.00000
  Cd1 Cd 0.33716 0.66284 0.50000 1.00000
  Cd2 Cd 0.66284 0.33716 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78328 0.78328 0.66852 1.00000
  O2 O 0.05462 0.33795 0.66958 1.00000
  O3 O 0.21672 0.21672 0.33148 1.00000
  O4 O 0.33795 0.05462 0.66958 1.00000
  O5 O 0.94538 0.66205 0.33042 1.00000
  O6 O 0.66205 0.94538 0.33042 1.00000
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