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Rb2Pu3TlO12

Alexandria ALEX

Alex-ID: agm030492964 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Pu3TlO12
Alex-ID
agm030492964
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
339.14
ų
Cell a
7.6683
Å
Cell b
7.6683
Å
Cell c
7.6683
Å
α angle
62.86
°
β angle
62.86
°
γ angle
62.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu3TlO12
Rb
2.00 · 11.1%
Pu
3.00 · 16.7%
Tl
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.6281
eV/atom
Corrected total energy
-154.1006
eV
Raw total energy
-145.6732
eV

Electronic Structure

Indirect band gap
0.2268
eV
Direct band gap
0.2289
eV
DOS at Fermi level
8.8254
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

PuTlO4 RbPuO4

Computed at

2024-11-02 07:11:52.329238

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: agm030492964).

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 agm030492964
data_agm030492964
_cell_length_a     7.66831
_cell_length_b     7.66831
_cell_length_c     7.66831
_cell_angle_alpha  62.86398
_cell_angle_beta   62.86398
_cell_angle_gamma  62.86398
_cell_volume       339.14309
_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 0.38770 0.38770 0.38770 1.00000
  Rb2 Rb 0.61230 0.61230 0.61230 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10764 0.72341 0.72341 1.00000
  O2 O 0.54229 0.12546 0.12546 1.00000
  O3 O 0.12546 0.12546 0.54229 1.00000
  O4 O 0.72341 0.72341 0.10764 1.00000
  O5 O 0.12546 0.54229 0.12546 1.00000
  O6 O 0.72341 0.10764 0.72341 1.00000
  O7 O 0.89236 0.27659 0.27659 1.00000
  O8 O 0.45771 0.87454 0.87454 1.00000
  O9 O 0.87454 0.87454 0.45771 1.00000
  O10 O 0.27659 0.27659 0.89236 1.00000
  O11 O 0.87454 0.45771 0.87454 1.00000
  O12 O 0.27659 0.89236 0.27659 1.00000
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