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Rb3Tl7Pb2

Alexandria ALEX

Alex-ID: agm025802156 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Tl7Pb2
Alex-ID
agm025802156
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.34
ų
Cell a
11.4002
Å
Cell b
11.4002
Å
Cell c
11.4002
Å
α angle
35.54
°
β angle
35.54
°
γ angle
35.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl7Pb2
Rb
3.00 · 25.0%
Tl
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.0683
eV/atom
Corrected total energy
-27.7025
eV
Raw total energy
-27.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

RbTl3 RbTlPb Tl

Computed at

2025-05-17 09:56:14

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: agm025802156).

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 agm025802156
data_agm025802156
_cell_length_a     11.40018
_cell_length_b     11.40018
_cell_length_c     11.40018
_cell_angle_alpha  35.53754
_cell_angle_beta   35.53754
_cell_angle_gamma  35.53754
_cell_volume       447.33720
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.14260 0.14260 0.14260 1.00000
  Rb3 Rb 0.85740 0.85740 0.85740 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.07433 0.58633 0.58633 1.00000
  Tl3 Tl 0.58633 0.58633 0.07433 1.00000
  Tl4 Tl 0.58633 0.07433 0.58633 1.00000
  Tl5 Tl 0.92567 0.41367 0.41367 1.00000
  Tl6 Tl 0.41367 0.92567 0.41367 1.00000
  Tl7 Tl 0.41367 0.41367 0.92567 1.00000
  Pb1 Pb 0.33672 0.33672 0.33672 1.00000
  Pb2 Pb 0.66328 0.66328 0.66328 1.00000
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