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HEAS Data Platform · Materials Science Database

Rb3Pb5F12

Alexandria ALEX

Alex-ID: agm001818655 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Rb3Pb5F12
Alex-ID
agm001818655
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,902.59
ų
Cell a
13.5204
Å
Cell b
13.5204
Å
Cell c
13.5204
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pb5F12
Rb
12.00 · 15.0%
Pb
20.00 · 25.0%
F
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-2.5741
eV/atom
Corrected total energy
-359.8918
eV
Raw total energy
-359.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7289
Total magnetisation
2.9587
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

RbPbF3 PbF2 Pb

Computed at

2021-07-28 23:26:38.931931

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: agm001818655).

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 agm001818655
data_agm001818655
_cell_length_a     13.52038
_cell_length_b     13.52038
_cell_length_c     13.52038
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1902.58702
_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 0.37500 0.12500 1.00000
  Rb2 Rb 0.87500 0.75000 0.12500 1.00000
  Rb3 Rb 0.37500 0.75000 0.62500 1.00000
  Rb4 Rb 0.25000 0.12500 0.37500 1.00000
  Rb5 Rb 0.87500 0.12500 0.25000 1.00000
  Rb6 Rb 0.37500 0.62500 0.25000 1.00000
  Rb7 Rb 0.62500 0.37500 0.75000 1.00000
  Rb8 Rb 0.12500 0.87500 0.75000 1.00000
  Rb9 Rb 0.75000 0.87500 0.62500 1.00000
  Rb10 Rb 0.62500 0.25000 0.37500 1.00000
  Rb11 Rb 0.12500 0.25000 0.87500 1.00000
  Rb12 Rb 0.25000 0.62500 0.87500 1.00000
  Pb1 Pb 0.12500 0.37500 0.25000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  Pb4 Pb 0.37500 0.25000 0.12500 1.00000
  Pb5 Pb 0.50000 0.00000 0.50000 1.00000
  Pb6 Pb 0.50000 0.50000 0.00000 1.00000
  Pb7 Pb 0.12500 0.75000 0.37500 1.00000
  Pb8 Pb 0.75000 0.12500 0.87500 1.00000
  Pb9 Pb 0.75000 0.62500 0.37500 1.00000
  Pb10 Pb 0.37500 0.12500 0.75000 1.00000
  Pb11 Pb 0.62500 0.87500 0.25000 1.00000
  Pb12 Pb 0.50000 0.50000 0.50000 1.00000
  Pb13 Pb 0.50000 0.00000 0.00000 1.00000
  Pb14 Pb 0.00000 0.00000 0.50000 1.00000
  Pb15 Pb 0.25000 0.37500 0.62500 1.00000
  Pb16 Pb 0.25000 0.87500 0.12500 1.00000
  Pb17 Pb 0.00000 0.50000 0.50000 1.00000
  Pb18 Pb 0.87500 0.25000 0.62500 1.00000
  Pb19 Pb 0.62500 0.75000 0.87500 1.00000
  Pb20 Pb 0.87500 0.62500 0.75000 1.00000
  F1 F 0.70234 0.12480 0.02942 1.00000
  F2 F 0.32708 0.52942 0.40463 1.00000
  F3 F 0.97058 0.37520 0.29766 1.00000
  F4 F 0.52942 0.20234 0.12480 1.00000
  F5 F 0.57754 0.70234 0.67292 1.00000
  F6 F 0.97058 0.59537 0.17292 1.00000
  F7 F 0.32708 0.79766 0.42246 1.00000
  F8 F 0.09537 0.92246 0.12480 1.00000
  F9 F 0.59537 0.97058 0.67292 1.00000
  F10 F 0.70234 0.57754 0.17292 1.00000
  F11 F 0.79766 0.47058 0.37520 1.00000
  F12 F 0.82708 0.90463 0.02942 1.00000
  F13 F 0.12480 0.70234 0.52942 1.00000
  F14 F 0.37520 0.40463 0.07754 1.00000
  F15 F 0.07754 0.90463 0.37520 1.00000
  F16 F 0.42246 0.12480 0.59537 1.00000
  F17 F 0.07754 0.17292 0.20234 1.00000
  F18 F 0.47058 0.67292 0.09537 1.00000
  F19 F 0.82708 0.92246 0.29766 1.00000
  F20 F 0.12480 0.42246 0.09537 1.00000
  F21 F 0.37520 0.97058 0.79766 1.00000
  F22 F 0.59537 0.62480 0.42246 1.00000
  F23 F 0.90463 0.82708 0.52942 1.00000
  F24 F 0.79766 0.32708 0.92246 1.00000
  F25 F 0.40463 0.37520 0.57754 1.00000
  F26 F 0.09537 0.17292 0.47058 1.00000
  F27 F 0.20234 0.67292 0.07754 1.00000
  F28 F 0.17292 0.07754 0.70234 1.00000
  F29 F 0.62480 0.02942 0.20234 1.00000
  F30 F 0.87520 0.57754 0.90463 1.00000
  F31 F 0.52942 0.32708 0.90463 1.00000
  F32 F 0.57754 0.87520 0.40463 1.00000
  F33 F 0.92246 0.82708 0.79766 1.00000
  F34 F 0.92246 0.09537 0.62480 1.00000
  F35 F 0.87520 0.29766 0.47058 1.00000
  F36 F 0.17292 0.09537 0.97058 1.00000
  F37 F 0.62480 0.59537 0.92246 1.00000
  F38 F 0.40463 0.02942 0.32708 1.00000
  F39 F 0.29766 0.42246 0.82708 1.00000
  F40 F 0.20234 0.52942 0.62480 1.00000
  F41 F 0.90463 0.07754 0.87520 1.00000
  F42 F 0.67292 0.20234 0.57754 1.00000
  F43 F 0.47058 0.79766 0.87520 1.00000
  F44 F 0.02942 0.40463 0.82708 1.00000
  F45 F 0.42246 0.29766 0.32708 1.00000
  F46 F 0.02942 0.62480 0.70234 1.00000
  F47 F 0.67292 0.47058 0.59537 1.00000
  F48 F 0.29766 0.87520 0.97058 1.00000
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