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HPb2IO2

Alexandria ALEX

Alex-ID: agm005233517 · Space group: C2/m (#12)

Basic Information

Formula
HPb2IO2
Alex-ID
agm005233517
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.38
ų
Cell a
4.3017
Å
Cell b
8.1815
Å
Cell c
11.2457
Å
α angle
116.56
°
β angle
90.00
°
γ angle
105.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPb2IO2
H
2.00 · 16.7%
Pb
4.00 · 33.3%
I
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-1.2258
eV/atom
Corrected total energy
-58.9549
eV
Raw total energy
-56.1457
eV

Electronic Structure

Indirect band gap
2.3388
eV
Direct band gap
2.3396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_968_spg12

Decomposition

Pb13(I3O5)2 Pb3(IO)2 H2O

Computed at

2024-10-05 17:13:47

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: agm005233517).

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 agm005233517
data_agm005233517
_cell_length_a     4.30168
_cell_length_b     8.18151
_cell_length_c     11.24573
_cell_angle_alpha  116.56000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24163
_cell_volume       338.38066
_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
  H1 H 0.71079 0.42158 0.81680 1.00000
  H2 H 0.28921 0.57842 0.18320 1.00000
  Pb1 Pb 0.66569 0.33138 0.53243 1.00000
  Pb2 Pb 0.33431 0.66862 0.46757 1.00000
  Pb3 Pb 0.65735 0.31470 0.17485 1.00000
  Pb4 Pb 0.34265 0.68530 0.82515 1.00000
  I1 I 0.46001 0.92003 0.20083 1.00000
  I2 I 0.53999 0.07997 0.79917 1.00000
  O1 O 0.74762 0.49524 0.40594 1.00000
  O2 O 0.25238 0.50476 0.59406 1.00000
  O3 O 0.76134 0.52269 0.78852 1.00000
  O4 O 0.23866 0.47731 0.21148 1.00000
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