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HEAS Data Platform · Materials Science Database

LiPbIO

Alexandria ALEX

Alex-ID: agm079939788 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LiPbIO
Alex-ID
agm079939788
Elements
4
Sites
24
Space group
R-3 (#148)
Crystal system
trigonal
Volume
738.46
ų
Cell a
9.3571
Å
Cell b
9.3571
Å
Cell c
9.3571
Å
α angle
103.45
°
β angle
103.45
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPbIO
Li
6.00 · 25.0%
Pb
6.00 · 25.0%
I
6.00 · 25.0%
O
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.3876
eV/atom
Corrected total energy
-106.0855
eV
Raw total energy
-101.8717
eV

Electronic Structure

Indirect band gap
3.1489
eV
Direct band gap
3.1489
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1835_spg148

Decomposition

Pb3(IO)2 PbI2 Li2O

Computed at

2025-02-02 09:20:06

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: agm079939788).

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 agm079939788
data_agm079939788
_cell_length_a     9.35710
_cell_length_b     9.35710
_cell_length_c     9.35710
_cell_angle_alpha  103.45183
_cell_angle_beta   103.45183
_cell_angle_gamma  103.45183
_cell_volume       738.46311
_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 0.84307 0.39005 0.81013 1.00000
  Li2 Li 0.15693 0.60995 0.18987 1.00000
  Li3 Li 0.60995 0.18987 0.15693 1.00000
  Li4 Li 0.39005 0.81013 0.84307 1.00000
  Li5 Li 0.81013 0.84307 0.39005 1.00000
  Li6 Li 0.18987 0.15693 0.60995 1.00000
  Pb1 Pb 0.51189 0.50181 0.79665 1.00000
  Pb2 Pb 0.48811 0.49819 0.20335 1.00000
  Pb3 Pb 0.49819 0.20335 0.48811 1.00000
  Pb4 Pb 0.50181 0.79665 0.51189 1.00000
  Pb5 Pb 0.79665 0.51189 0.50181 1.00000
  Pb6 Pb 0.20335 0.48811 0.49819 1.00000
  I1 I 0.60839 0.88602 0.13947 1.00000
  I2 I 0.39161 0.11398 0.86053 1.00000
  I3 I 0.11398 0.86053 0.39161 1.00000
  I4 I 0.88602 0.13947 0.60839 1.00000
  I5 I 0.13947 0.60839 0.88602 1.00000
  I6 I 0.86053 0.39161 0.11398 1.00000
  O1 O 0.32330 0.57332 0.32809 1.00000
  O2 O 0.42668 0.67191 0.67670 1.00000
  O3 O 0.67191 0.67670 0.42668 1.00000
  O4 O 0.57332 0.32809 0.32330 1.00000
  O5 O 0.32809 0.32330 0.57332 1.00000
  O6 O 0.67670 0.42668 0.67191 1.00000
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