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Rb5TlPb6

Alexandria ALEX

Alex-ID: agm006136160 · Space group: C2/m (#12)

Basic Information

Formula
Rb5TlPb6
Alex-ID
agm006136160
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
579.58
ų
Cell a
10.6573
Å
Cell b
8.0501
Å
Cell c
8.0129
Å
α angle
59.85
°
β angle
83.60
°
γ angle
77.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5TlPb6
Pb
6.00 · 50.0%
Tl
1.00 · 8.3%
Rb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.0201
eV/atom
Corrected total energy
-29.6951
eV
Raw total energy
-29.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
4.5472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

RbTlPb Rb4Pb9 RbPb

Computed at

2023-09-04 04:35:20.101695

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: agm006136160).

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 agm006136160
data_agm006136160
_cell_length_a     10.65733
_cell_length_b     8.05010
_cell_length_c     8.01292
_cell_angle_alpha  59.84640
_cell_angle_beta   83.59551
_cell_angle_gamma  77.16978
_cell_volume       579.58286
_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
  Pb1 Pb 0.74936 0.85900 0.00000 1.00000
  Pb2 Pb 0.76802 0.07723 0.23084 1.00000
  Pb3 Pb 0.23198 0.69193 0.23084 1.00000
  Pb4 Pb 0.23198 0.92277 0.76916 1.00000
  Pb5 Pb 0.76802 0.30807 0.76916 1.00000
  Pb6 Pb 0.25064 0.14100 1.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.20174 0.59652 1.00000
  Rb2 Rb 0.00000 0.66357 0.67285 1.00000
  Rb3 Rb 1.00000 0.33643 0.32715 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.79826 0.40348 1.00000
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