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Rb8TlPb4

Alexandria ALEX

Alex-ID: agm097933644 · Space group: P1 (#1)

Basic Information

Formula
Rb8TlPb4
Alex-ID
agm097933644
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
609.48
ų
Cell a
4.0085
Å
Cell b
13.3119
Å
Cell c
13.2836
Å
α angle
119.01
°
β angle
90.38
°
γ angle
98.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8TlPb4
Rb
8.00 · 61.5%
Tl
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-24.8538
eV
Raw total energy
-24.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.5625
Total magnetisation
1.5043
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Rb8Tl11 Rb RbPb

Computed at

2025-06-22 12:22:08

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: agm097933644).

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 agm097933644
data_agm097933644
_cell_length_a     4.00849
_cell_length_b     13.31192
_cell_length_c     13.28363
_cell_angle_alpha  119.01161
_cell_angle_beta   90.38178
_cell_angle_gamma  98.98408
_cell_volume       609.48477
_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 0.64278 0.81750 0.14472 1.00000
  Rb2 Rb 0.43678 0.39103 0.19693 1.00000
  Rb3 Rb 0.65956 0.30158 0.65259 1.00000
  Rb4 Rb 0.63438 0.81586 0.66517 1.00000
  Rb5 Rb 0.31241 0.17382 0.33198 1.00000
  Rb6 Rb 0.19340 0.70692 0.35137 1.00000
  Rb7 Rb 0.50688 0.61640 0.80744 1.00000
  Rb8 Rb 0.29441 0.17101 0.84694 1.00000
  Tl1 Tl 0.77828 0.10746 0.06028 1.00000
  Pb1 Pb 0.17338 0.90493 0.94640 1.00000
  Pb2 Pb 0.97614 0.49507 0.99693 1.00000
  Pb3 Pb 0.98006 0.49581 0.49904 1.00000
  Pb4 Pb 0.91154 0.00261 0.50021 1.00000
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