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Pb12I7ClO8

Alexandria ALEX

Alex-ID: agm009015754 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Pb12I7ClO8
Alex-ID
agm009015754
Elements
4
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
851.03
ų
Cell a
10.7325
Å
Cell b
6.0462
Å
Cell c
13.1165
Å
α angle
90.00
°
β angle
89.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb12I7ClO8
Pb
12.00 · 42.9%
I
7.00 · 25.0%
Cl
1.00 · 3.6%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.2190
eV/atom
Corrected total energy
-130.4020
eV
Raw total energy
-124.7837
eV

Electronic Structure

Indirect band gap
2.2566
eV
Direct band gap
2.3299
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8D12_1_spg6

Decomposition

Pb3(IO)2 Pb3(ClO)2

Computed at

2024-12-01 21:12:23.361144

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: agm009015754).

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 agm009015754
data_agm009015754
_cell_length_a     10.73250
_cell_length_b     6.04622
_cell_length_c     13.11654
_cell_angle_alpha  90.00000
_cell_angle_beta   89.04634
_cell_angle_gamma  90.00000
_cell_volume       851.02810
_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 0.72606 0.00000 0.97002 1.00000
  Pb2 Pb 0.77509 0.00000 0.43846 1.00000
  Pb3 Pb 0.26679 0.50000 0.05250 1.00000
  Pb4 Pb 0.23322 0.50000 0.55256 1.00000
  Pb5 Pb 0.06137 0.00000 0.92907 1.00000
  Pb6 Pb 0.43512 0.00000 0.42177 1.00000
  Pb7 Pb 0.92655 0.50000 0.08365 1.00000
  Pb8 Pb 0.57365 0.50000 0.57005 1.00000
  Pb9 Pb 0.12582 0.00000 0.20053 1.00000
  Pb10 Pb 0.37158 0.00000 0.69553 1.00000
  Pb11 Pb 0.85649 0.50000 0.81147 1.00000
  Pb12 Pb 0.63894 0.50000 0.29529 1.00000
  I1 I 0.41764 0.00000 0.12299 1.00000
  I2 I 0.08494 0.00000 0.61321 1.00000
  I3 I 0.57166 0.50000 0.88223 1.00000
  I4 I 0.92635 0.50000 0.36784 1.00000
  I5 I 0.70386 0.00000 0.68589 1.00000
  I6 I 0.19523 0.50000 0.80948 1.00000
  I7 I 0.30364 0.50000 0.30921 1.00000
  Cl1 Cl 0.80809 0.00000 0.18347 1.00000
  O1 O 0.10191 0.25271 0.07497 1.00000
  O2 O 0.39918 0.74594 0.56952 1.00000
  O3 O 0.88598 0.75326 0.93750 1.00000
  O4 O 0.61184 0.24700 0.42055 1.00000
  O5 O 0.88598 0.24674 0.93750 1.00000
  O6 O 0.61184 0.75300 0.42055 1.00000
  O7 O 0.10191 0.74729 0.07497 1.00000
  O8 O 0.39918 0.25406 0.56952 1.00000
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