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PdPb5I12

Alexandria ALEX

Alex-ID: agm062869739 · Space group: C2/m (#12)

Basic Information

Formula
PdPb5I12
Alex-ID
agm062869739
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
851.87
ų
Cell a
7.9437
Å
Cell b
7.9437
Å
Cell c
15.4215
Å
α angle
88.03
°
β angle
91.97
°
γ angle
61.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdPb5I12
Pd
1.00 · 5.6%
Pb
5.00 · 27.8%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-52.2423
eV
Raw total energy
-52.2423
eV

Electronic Structure

Indirect band gap
1.0040
eV
Direct band gap
1.0069
eV
DOS at Fermi level
-0.0645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_78_spg2

Decomposition

PbI2 PdI2

Computed at

2025-03-23 06:51:22

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: agm062869739).

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 agm062869739
data_agm062869739
_cell_length_a     7.94365
_cell_length_b     7.94365
_cell_length_c     15.42152
_cell_angle_alpha  88.02690
_cell_angle_beta   91.97310
_cell_angle_gamma  61.33076
_cell_volume       851.87355
_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
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.83370 0.83370 0.00000 1.00000
  Pb3 Pb 0.16630 0.16630 0.00000 1.00000
  Pb4 Pb 0.34634 0.34634 0.50000 1.00000
  Pb5 Pb 0.65366 0.65366 0.50000 1.00000
  I1 I 0.15469 0.84531 0.87705 1.00000
  I2 I 0.84531 0.15469 0.12295 1.00000
  I3 I 0.36107 0.63893 0.36258 1.00000
  I4 I 0.63893 0.36107 0.63742 1.00000
  I5 I 0.71419 0.01119 0.39968 1.00000
  I6 I 0.01119 0.71419 0.60032 1.00000
  I7 I 0.98881 0.28581 0.39968 1.00000
  I8 I 0.28581 0.98881 0.60032 1.00000
  I9 I 0.51307 0.82134 0.12275 1.00000
  I10 I 0.17866 0.48693 0.12275 1.00000
  I11 I 0.82134 0.51307 0.87725 1.00000
  I12 I 0.48693 0.17866 0.87725 1.00000
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