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Rb4Y3TlO8

Alexandria ALEX

Alex-ID: agm004712640 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Y3TlO8
Alex-ID
agm004712640
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.93
ų
Cell a
7.0390
Å
Cell b
7.7250
Å
Cell c
7.0394
Å
α angle
117.10
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Y3TlO8
Rb
4.00 · 25.0%
Y
3.00 · 18.8%
Tl
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-2.5869
eV/atom
Corrected total energy
-106.6816
eV
Raw total energy
-101.0633
eV

Electronic Structure

Indirect band gap
1.5199
eV
Direct band gap
1.6100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

RbYO2 RbTlO2

Computed at

2023-02-05 02:12:38.238332

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: agm004712640).

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 agm004712640
data_agm004712640
_cell_length_a     7.03899
_cell_length_b     7.72495
_cell_length_c     7.03942
_cell_angle_alpha  117.10206
_cell_angle_beta   119.99797
_cell_angle_gamma  90.00000
_cell_volume       281.92578
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  O1 O 0.23124 0.68223 0.95093 1.00000
  O2 O 0.23138 0.68231 0.46276 1.00000
  O3 O 0.27537 0.32600 0.55073 1.00000
  O4 O 0.71969 0.68223 0.95093 1.00000
  O5 O 0.28031 0.31777 0.04907 1.00000
  O6 O 0.72463 0.67400 0.44927 1.00000
  O7 O 0.76862 0.31769 0.53724 1.00000
  O8 O 0.76876 0.31777 0.04907 1.00000
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