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Rb2MgPbI6

Alexandria ALEX

Alex-ID: agm004939764 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2MgPbI6
Alex-ID
agm004939764
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
869.75
ų
Cell a
8.3485
Å
Cell b
8.6803
Å
Cell c
12.0019
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgPbI6
Rb
4.00 · 20.0%
Mg
2.00 · 10.0%
Pb
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.0852
eV/atom
Corrected total energy
-54.7822
eV
Raw total energy
-54.7822
eV

Electronic Structure

Indirect band gap
2.3933
eV
Direct band gap
2.5887
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

RbPbI3 Rb2MgI4 MgI2

Computed at

2022-07-27 01:29:03.870063

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: agm004939764).

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 agm004939764
data_agm004939764
_cell_length_a     8.34850
_cell_length_b     8.68030
_cell_length_c     12.00192
_cell_angle_alpha  90.00000
_cell_angle_beta   89.95262
_cell_angle_gamma  90.00000
_cell_volume       869.74861
_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 0.02533 0.92334 0.25188 1.00000
  Rb2 Rb 0.52533 0.57666 0.75188 1.00000
  Rb3 Rb 0.97467 0.07666 0.74812 1.00000
  Rb4 Rb 0.47467 0.42334 0.24812 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  I1 I 0.31585 0.71127 0.04533 1.00000
  I2 I 0.81585 0.78873 0.54533 1.00000
  I3 I 0.68415 0.28873 0.95467 1.00000
  I4 I 0.18415 0.21127 0.45467 1.00000
  I5 I 0.29162 0.68744 0.45503 1.00000
  I6 I 0.79162 0.81256 0.95503 1.00000
  I7 I 0.70838 0.31256 0.54497 1.00000
  I8 I 0.20838 0.18744 0.04497 1.00000
  I9 I 0.90790 0.51212 0.26262 1.00000
  I10 I 0.40790 0.98788 0.76262 1.00000
  I11 I 0.09210 0.48788 0.73738 1.00000
  I12 I 0.59210 0.01212 0.23738 1.00000
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