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Li2Pb3(IO2)2

Alexandria ALEX

Alex-ID: agm004489484 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Pb3(IO2)2
Alex-ID
agm004489484
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.38
ų
Cell a
3.9989
Å
Cell b
3.9989
Å
Cell c
14.0074
Å
α angle
98.21
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pb3(IO2)2
Li
2.00 · 18.2%
Pb
3.00 · 27.3%
I
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
-1.2464
eV/atom
Corrected total energy
-51.5964
eV
Raw total energy
-48.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3896
eV
DOS at Fermi level
2.0589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_18_spg139

Decomposition

Li5IO6 Pb13(I3O5)2 Pb3(IO)2 Li2O

Computed at

2022-06-18 02:12:13.266847

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: agm004489484).

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 agm004489484
data_agm004489484
_cell_length_a     3.99885
_cell_length_b     3.99885
_cell_length_c     14.00735
_cell_angle_alpha  98.20649
_cell_angle_beta   98.20649
_cell_angle_gamma  90.00000
_cell_volume       219.37757
_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
  Li1 Li 0.44293 0.44293 0.88586 1.00000
  Li2 Li 0.55707 0.55707 0.11414 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.11564 0.11564 0.23128 1.00000
  Pb3 Pb 0.88436 0.88436 0.76872 1.00000
  I1 I 0.31845 0.31845 0.63691 1.00000
  I2 I 0.68155 0.68155 0.36309 1.00000
  O1 O 0.44785 0.94785 0.89569 1.00000
  O2 O 0.94785 0.44785 0.89569 1.00000
  O3 O 0.05215 0.55215 0.10431 1.00000
  O4 O 0.55215 0.05215 0.10431 1.00000
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