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Rb2Na3Tl12Pb

Alexandria ALEX

Alex-ID: agm004502575 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Na3Tl12Pb
Alex-ID
agm004502575
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
663.22
ų
Cell a
12.6074
Å
Cell b
12.6074
Å
Cell c
12.6074
Å
α angle
37.41
°
β angle
37.41
°
γ angle
37.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na3Tl12Pb
Rb
2.00 · 11.1%
Na
3.00 · 16.7%
Tl
12.00 · 66.7%
Pb
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-37.7354
eV
Raw total energy
-37.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

RbTl3 NaTl2 RbTlPb Tl

Computed at

2022-06-21 16:46:51.874733

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: agm004502575).

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 agm004502575
data_agm004502575
_cell_length_a     12.60743
_cell_length_b     12.60743
_cell_length_c     12.60743
_cell_angle_alpha  37.41127
_cell_angle_beta   37.41127
_cell_angle_gamma  37.41127
_cell_volume       663.21692
_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 0.64962 0.64962 0.64962 1.00000
  Rb2 Rb 0.35038 0.35038 0.35038 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.41847 0.41847 0.80628 1.00000
  Tl2 Tl 0.92015 0.92015 0.37033 1.00000
  Tl3 Tl 0.37033 0.92015 0.92015 1.00000
  Tl4 Tl 0.80628 0.41847 0.41847 1.00000
  Tl5 Tl 0.92015 0.37033 0.92015 1.00000
  Tl6 Tl 0.41847 0.80628 0.41847 1.00000
  Tl7 Tl 0.58153 0.58153 0.19372 1.00000
  Tl8 Tl 0.07985 0.07985 0.62967 1.00000
  Tl9 Tl 0.62967 0.07985 0.07985 1.00000
  Tl10 Tl 0.19372 0.58153 0.58153 1.00000
  Tl11 Tl 0.07985 0.62967 0.07985 1.00000
  Tl12 Tl 0.58153 0.19372 0.58153 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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