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RbZnPb3

Alexandria ALEX

Alex-ID: agm005808192 · Space group: I4mm (#107)

Basic Information

Formula
RbZnPb3
Alex-ID
agm005808192
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
167.08
ų
Cell a
5.2483
Å
Cell b
5.2522
Å
Cell c
7.1056
Å
α angle
68.34
°
β angle
68.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnPb3
Rb
1.00 · 20.0%
Zn
1.00 · 20.0%
Pb
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-13.6416
eV
Raw total energy
-13.6416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Rb4Pb9 Pb Zn

Computed at

2023-07-08 04:20:18.373690

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: agm005808192).

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 agm005808192
data_agm005808192
_cell_length_a     5.24834
_cell_length_b     5.25218
_cell_length_c     7.10563
_cell_angle_alpha  68.33531
_cell_angle_beta   68.35326
_cell_angle_gamma  89.99533
_cell_volume       167.08133
_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 0.39871 0.20213 0.90791 1.00000
  Zn1 Zn 0.03114 0.83463 0.64296 1.00000
  Pb1 Pb 0.64083 0.94504 0.42298 1.00000
  Pb2 Pb 0.14143 0.44415 0.42316 1.00000
  Pb3 Pb 0.79565 0.59922 0.11412 1.00000
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