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H9Pb2I3

Alexandria ALEX

Alex-ID: agm006200748 · Space group: C2/m (#12)

Basic Information

Formula
H9Pb2I3
Alex-ID
agm006200748
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.16
ų
Cell a
7.3505
Å
Cell b
13.3138
Å
Cell c
7.1179
Å
α angle
28.05
°
β angle
90.01
°
γ angle
106.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Pb2I3
Pb
2.00 · 14.3%
I
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2879
eV/atom
Formation energy
0.0595
eV/atom
Corrected total energy
-40.3914
eV
Raw total energy
-40.3914
eV

Electronic Structure

Indirect band gap
0.2549
eV
Direct band gap
0.9813
eV
DOS at Fermi level
0.1320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_732_spg12

Decomposition

H9I H6Pb PbI2

Computed at

2024-02-06 16:10:51

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: agm006200748).

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 agm006200748
data_agm006200748
_cell_length_a     7.35048
_cell_length_b     13.31381
_cell_length_c     7.11786
_cell_angle_alpha  28.05295
_cell_angle_beta   90.00793
_cell_angle_gamma  106.03877
_cell_volume       265.15880
_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
  Pb1 Pb 0.35161 0.70304 0.70893 1.00000
  Pb2 Pb 0.64839 0.29696 0.29107 1.00000
  I1 I 0.28790 0.57579 0.43072 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.71210 0.42421 0.56928 1.00000
  H1 H 0.84667 0.69337 0.27742 1.00000
  H2 H 0.83854 0.06807 0.36667 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16146 0.93193 0.63333 1.00000
  H5 H 0.76973 0.93233 0.63391 1.00000
  H6 H 0.23027 0.06767 0.36609 1.00000
  H7 H 0.15333 0.30663 0.72258 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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