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CdPb2(IO)2

Alexandria ALEX

Alex-ID: agm002297597 · Space group: C2/m (#12)

Basic Information

Formula
CdPb2(IO)2
Alex-ID
agm002297597
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.51
ų
Cell a
4.0878
Å
Cell b
6.6887
Å
Cell c
7.9670
Å
α angle
99.32
°
β angle
104.87
°
γ angle
107.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPb2(IO)2
Pb
2.00 · 28.6%
I
2.00 · 28.6%
O
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1369
eV/atom
Corrected total energy
-29.3145
eV
Raw total energy
-27.9100
eV

Electronic Structure

Indirect band gap
2.3816
eV
Direct band gap
2.4958
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

CdPb2(IO)2

Computed at

2018-09-16 07:06:29

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: agm002297597).

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 agm002297597
data_agm002297597
_cell_length_a     4.08781
_cell_length_b     6.68874
_cell_length_c     7.96700
_cell_angle_alpha  99.32032
_cell_angle_beta   104.87186
_cell_angle_gamma  107.79503
_cell_volume       193.50558
_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 0.40226 0.60121 0.20328 1.00000
  Pb2 Pb 0.59774 0.39879 0.79672 1.00000
  I1 I 0.25532 0.81879 0.69200 1.00000
  I2 I 0.74469 0.18122 0.30800 1.00000
  O1 O 0.86878 0.67796 0.05949 1.00000
  O2 O 0.13122 0.32205 0.94051 1.00000
  Cd1 Cd 1.00000 1.00000 0.00000 1.00000
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