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RbPb2Br

Alexandria ALEX

Alex-ID: agm002804516 · Space group: I-42d (#122)

Basic Information

Formula
RbPb2Br
Alex-ID
agm002804516
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
337.03
ų
Cell a
4.5827
Å
Cell b
4.5827
Å
Cell c
16.3725
Å
α angle
81.96
°
β angle
81.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPb2Br
Pb
4.00 · 50.0%
Br
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3930
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-23.9656
eV
Raw total energy
-23.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
3.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_430_spg122

Decomposition

Pb RbBr

Computed at

2016-12-28 21:23:07

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: agm002804516).

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 agm002804516
data_agm002804516
_cell_length_a     4.58266
_cell_length_b     4.58266
_cell_length_c     16.37249
_cell_angle_alpha  81.95505
_cell_angle_beta   81.95505
_cell_angle_gamma  90.00000
_cell_volume       337.03290
_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 0.62370 0.12500 0.25000 1.00000
  Pb2 Pb 0.12630 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.37630 0.75000 1.00000
  Pb4 Pb 0.87500 0.87370 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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