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RbPb4

Alexandria ALEX

Alex-ID: agm008045271 · Space group: I4/m (#87)

Basic Information

Formula
RbPb4
Alex-ID
agm008045271
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
184.18
ų
Cell a
6.8295
Å
Cell b
6.8295
Å
Cell c
6.8295
Å
α angle
95.98
°
β angle
95.98
°
γ angle
142.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPb4
Rb
1.00 · 20.0%
Pb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-16.1040
eV
Raw total energy
-16.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1707_spg12

Decomposition

Rb4Pb9 Pb

Computed at

2024-03-07 14:29:39.073672

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: agm008045271).

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 agm008045271
data_agm008045271
_cell_length_a     6.82945
_cell_length_b     6.82945
_cell_length_c     6.82945
_cell_angle_alpha  95.97758
_cell_angle_beta   95.97758
_cell_angle_gamma  142.34666
_cell_volume       184.17701
_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
  Pb1 Pb 0.84191 0.39655 0.23846 1.00000
  Pb2 Pb 0.39655 0.15809 0.55465 1.00000
  Pb3 Pb 0.15809 0.60345 0.76154 1.00000
  Pb4 Pb 0.60345 0.84191 0.44535 1.00000
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