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RbPbI2F

Alexandria ALEX

Alex-ID: agm047059613 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbPbI2F
Alex-ID
agm047059613
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
409.68
ų
Cell a
4.7424
Å
Cell b
8.2893
Å
Cell c
11.3140
Å
α angle
67.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPbI2F
Rb
2.00 · 20.0%
Pb
2.00 · 20.0%
I
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.6074
eV/atom
Corrected total energy
-34.4679
eV
Raw total energy
-34.4679
eV

Electronic Structure

Indirect band gap
2.8672
eV
Direct band gap
2.9067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

RbPbI3 Rb6PbI8 PbF2

Computed at

2024-09-13 16:43:02.993399

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: agm047059613).

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 agm047059613
data_agm047059613
_cell_length_a     4.74243
_cell_length_b     8.28925
_cell_length_c     11.31396
_cell_angle_alpha  67.08840
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.67667
_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 0.75000 0.11657 0.10312 1.00000
  Rb2 Rb 0.25000 0.88343 0.89688 1.00000
  Pb1 Pb 0.75000 0.35038 0.69149 1.00000
  Pb2 Pb 0.25000 0.64962 0.30851 1.00000
  I1 I 0.25000 0.45259 0.85059 1.00000
  I2 I 0.25000 0.22005 0.54813 1.00000
  I3 I 0.75000 0.54741 0.14941 1.00000
  I4 I 0.75000 0.77995 0.45187 1.00000
  F1 F 0.75000 0.08102 0.85829 1.00000
  F2 F 0.25000 0.91898 0.14171 1.00000
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