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RbNaPbI4

Alexandria ALEX

Alex-ID: agm100856008 · Space group: P2/m (#10)

Basic Information

Formula
RbNaPbI4
Alex-ID
agm100856008
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
334.95
ų
Cell a
7.9521
Å
Cell b
4.7993
Å
Cell c
8.7823
Å
α angle
90.00
°
β angle
92.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaPbI4
Rb
1.00 · 14.3%
Na
1.00 · 14.3%
Pb
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.0591
eV/atom
Corrected total energy
-19.6091
eV
Raw total energy
-19.6091
eV

Electronic Structure

Indirect band gap
2.7806
eV
Direct band gap
2.9969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_82_spg10

Decomposition

RbPbI3 NaI

Computed at

2025-05-24 17:10:42

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: agm100856008).

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 agm100856008
data_agm100856008
_cell_length_a     7.95208
_cell_length_b     4.79931
_cell_length_c     8.78228
_cell_angle_alpha  90.00000
_cell_angle_beta   92.09409
_cell_angle_gamma  90.00000
_cell_volume       334.94739
_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 0.50000 0.92595 0.50000 1.00000
  Na1 Na 0.50000 0.92742 0.00000 1.00000
  Pb1 Pb 0.00000 0.42986 0.00000 1.00000
  I1 I 0.15618 0.92975 0.79270 1.00000
  I2 I 0.84382 0.92975 0.20730 1.00000
  I3 I 0.65299 0.42710 0.79077 1.00000
  I4 I 0.34701 0.42710 0.20923 1.00000
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