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RbTlSbO3

Alexandria ALEX

Alex-ID: agm005028512 · Space group: C2/c (#15)

Basic Information

Formula
RbTlSbO3
Alex-ID
agm005028512
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.72
ų
Cell a
5.8511
Å
Cell b
6.7593
Å
Cell c
7.5778
Å
α angle
63.51
°
β angle
85.87
°
γ angle
80.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSbO3
Rb
2.00 · 16.7%
Tl
2.00 · 16.7%
Sb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2107
eV/atom
Formation energy
-1.4711
eV/atom
Corrected total energy
-62.3152
eV
Raw total energy
-58.1014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3151
eV
DOS at Fermi level
2.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_54_spg15

Decomposition

RbSbO3 Tl

Computed at

2022-07-09 14:06:44.747722

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: agm005028512).

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 agm005028512
data_agm005028512
_cell_length_a     5.85114
_cell_length_b     6.75929
_cell_length_c     7.57783
_cell_angle_alpha  63.51322
_cell_angle_beta   85.86627
_cell_angle_gamma  80.69860
_cell_volume       264.71557
_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 0.25000 0.59425 0.81151 1.00000
  Rb2 Rb 0.75000 0.40575 0.18849 1.00000
  Tl1 Tl 0.25000 0.23360 0.53281 1.00000
  Tl2 Tl 0.75000 0.76640 0.46719 1.00000
  Sb1 Sb 0.75000 0.05485 0.89030 1.00000
  Sb2 Sb 0.25000 0.94515 0.10970 1.00000
  O1 O 0.48817 0.84810 0.93858 1.00000
  O2 O 0.01183 0.21331 0.93858 1.00000
  O3 O 0.75000 0.20023 0.59954 1.00000
  O4 O 0.51183 0.15190 0.06142 1.00000
  O5 O 0.98817 0.78669 0.06142 1.00000
  O6 O 0.25000 0.79977 0.40046 1.00000
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