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HEAS Data Platform · Materials Science Database

La3Pb3I13O40

Alexandria ALEX

Alex-ID: agm005265895 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
La3Pb3I13O40
Alex-ID
agm005265895
Elements
4
Sites
118
Space group
R3c (#161)
Crystal system
trigonal
Volume
2,046.80
ų
Cell a
13.7723
Å
Cell b
13.7723
Å
Cell c
13.7723
Å
α angle
108.98
°
β angle
108.98
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pb3I13O40
La
6.00 · 5.1%
Pb
6.00 · 5.1%
I
26.00 · 22.0%
O
80.00 · 67.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3616
eV/atom
Corrected total energy
-649.4464
eV
Raw total energy
-593.2632
eV

Electronic Structure

Indirect band gap
2.8021
eV
Direct band gap
2.8150
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.3592
μB

Additional Information

Prototype ID

A3B3C13D40_0_spg161

Decomposition

La3Pb3I13O40

Computed at

2023-04-17 00:15:04.523622

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: agm005265895).

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 agm005265895
data_agm005265895
_cell_length_a     13.77227
_cell_length_b     13.77227
_cell_length_c     13.77227
_cell_angle_alpha  108.97819
_cell_angle_beta   108.97819
_cell_angle_gamma  108.97819
_cell_volume       2046.80150
_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
  La1 La 0.59929 0.47505 0.24054 1.00000
  La2 La 0.24054 0.59929 0.47505 1.00000
  La3 La 0.47505 0.24054 0.59929 1.00000
  La4 La 0.74054 0.97505 0.09929 1.00000
  La5 La 0.09929 0.74054 0.97505 1.00000
  La6 La 0.97505 0.09929 0.74054 1.00000
  Pb1 Pb 0.81435 0.69409 0.61784 1.00000
  Pb2 Pb 0.61784 0.81435 0.69409 1.00000
  Pb3 Pb 0.69409 0.61784 0.81435 1.00000
  Pb4 Pb 0.11784 0.19409 0.31435 1.00000
  Pb5 Pb 0.31435 0.11784 0.19409 1.00000
  Pb6 Pb 0.19409 0.31435 0.11784 1.00000
  I1 I 0.70431 0.36204 0.46391 1.00000
  I2 I 0.46391 0.70431 0.36204 1.00000
  I3 I 0.36204 0.46391 0.70431 1.00000
  I4 I 0.96391 0.86204 0.20431 1.00000
  I5 I 0.20431 0.96391 0.86204 1.00000
  I6 I 0.86204 0.20431 0.96391 1.00000
  I7 I 0.58697 0.64211 0.04767 1.00000
  I8 I 0.04767 0.58697 0.64211 1.00000
  I9 I 0.64211 0.04767 0.58697 1.00000
  I10 I 0.54767 0.14211 0.08697 1.00000
  I11 I 0.08697 0.54767 0.14211 1.00000
  I12 I 0.14211 0.08697 0.54767 1.00000
  I13 I 0.92343 0.92343 0.92343 1.00000
  I14 I 0.42343 0.42343 0.42343 1.00000
  I15 I 0.94613 0.63701 0.34638 1.00000
  I16 I 0.34638 0.94613 0.63701 1.00000
  I17 I 0.63701 0.34638 0.94613 1.00000
  I18 I 0.84638 0.13701 0.44613 1.00000
  I19 I 0.44613 0.84638 0.13701 1.00000
  I20 I 0.13701 0.44613 0.84638 1.00000
  I21 I 0.79613 0.82759 0.42498 1.00000
  I22 I 0.42498 0.79613 0.82759 1.00000
  I23 I 0.82759 0.42498 0.79613 1.00000
  I24 I 0.92498 0.32759 0.29613 1.00000
  I25 I 0.29613 0.92498 0.32759 1.00000
  I26 I 0.32759 0.29613 0.92498 1.00000
  O1 O 0.65668 0.65668 0.65668 1.00000
  O2 O 0.15668 0.15668 0.15668 1.00000
  O3 O 0.79825 0.51152 0.25000 1.00000
  O4 O 0.25000 0.79825 0.51152 1.00000
  O5 O 0.51152 0.25000 0.79825 1.00000
  O6 O 0.75000 0.01152 0.29825 1.00000
  O7 O 0.29825 0.75000 0.01152 1.00000
  O8 O 0.01152 0.29825 0.75000 1.00000
  O9 O 0.82406 0.46071 0.61542 1.00000
  O10 O 0.61542 0.82406 0.46071 1.00000
  O11 O 0.46071 0.61542 0.82406 1.00000
  O12 O 0.11542 0.96071 0.32406 1.00000
  O13 O 0.32406 0.11542 0.96071 1.00000
  O14 O 0.96071 0.32406 0.11542 1.00000
  O15 O 0.92341 0.85448 0.40075 1.00000
  O16 O 0.40075 0.92341 0.85448 1.00000
  O17 O 0.85448 0.40075 0.92341 1.00000
  O18 O 0.90075 0.35448 0.42341 1.00000
  O19 O 0.42341 0.90075 0.35448 1.00000
  O20 O 0.35448 0.42341 0.90075 1.00000
  O21 O 0.93344 0.79071 0.85478 1.00000
  O22 O 0.85478 0.93344 0.79071 1.00000
  O23 O 0.79071 0.85478 0.93344 1.00000
  O24 O 0.35478 0.29071 0.43344 1.00000
  O25 O 0.43344 0.35478 0.29071 1.00000
  O26 O 0.29071 0.43344 0.35478 1.00000
  O27 O 0.02552 0.55147 0.35463 1.00000
  O28 O 0.35463 0.02552 0.55147 1.00000
  O29 O 0.55147 0.35463 0.02552 1.00000
  O30 O 0.85463 0.05147 0.52552 1.00000
  O31 O 0.52552 0.85463 0.05147 1.00000
  O32 O 0.05147 0.52552 0.85463 1.00000
  O33 O 0.63038 0.54852 0.96421 1.00000
  O34 O 0.96421 0.63038 0.54852 1.00000
  O35 O 0.54852 0.96421 0.63038 1.00000
  O36 O 0.46421 0.04852 0.13038 1.00000
  O37 O 0.13038 0.46421 0.04852 1.00000
  O38 O 0.04852 0.13038 0.46421 1.00000
  O39 O 0.71162 0.78330 0.09669 1.00000
  O40 O 0.09669 0.71162 0.78330 1.00000
  O41 O 0.78330 0.09669 0.71162 1.00000
  O42 O 0.59669 0.28330 0.21162 1.00000
  O43 O 0.21162 0.59669 0.28330 1.00000
  O44 O 0.28330 0.21162 0.59669 1.00000
  O45 O 0.69005 0.48106 0.43610 1.00000
  O46 O 0.43610 0.69005 0.48106 1.00000
  O47 O 0.48106 0.43610 0.69005 1.00000
  O48 O 0.93610 0.98106 0.19005 1.00000
  O49 O 0.19005 0.93610 0.98106 1.00000
  O50 O 0.98106 0.19005 0.93610 1.00000
  O51 O 0.58043 0.31604 0.49115 1.00000
  O52 O 0.49115 0.58043 0.31604 1.00000
  O53 O 0.31604 0.49115 0.58043 1.00000
  O54 O 0.99115 0.81604 0.08043 1.00000
  O55 O 0.08043 0.99115 0.81604 1.00000
  O56 O 0.81604 0.08043 0.99115 1.00000
  O57 O 0.97712 0.67609 0.24085 1.00000
  O58 O 0.24085 0.97712 0.67609 1.00000
  O59 O 0.67609 0.24085 0.97712 1.00000
  O60 O 0.74085 0.17609 0.47712 1.00000
  O61 O 0.47712 0.74085 0.17609 1.00000
  O62 O 0.17609 0.47712 0.74085 1.00000
  O63 O 0.63957 0.63160 0.18278 1.00000
  O64 O 0.18278 0.63957 0.63160 1.00000
  O65 O 0.63160 0.18278 0.63957 1.00000
  O66 O 0.68278 0.13159 0.13957 1.00000
  O67 O 0.13957 0.68278 0.13159 1.00000
  O68 O 0.13159 0.13957 0.68278 1.00000
  O69 O 0.75563 0.67836 0.40862 1.00000
  O70 O 0.40862 0.75563 0.67836 1.00000
  O71 O 0.67836 0.40862 0.75563 1.00000
  O72 O 0.90862 0.17836 0.25563 1.00000
  O73 O 0.25563 0.90862 0.17836 1.00000
  O74 O 0.17836 0.25563 0.90862 1.00000
  O75 O 0.87012 0.89085 0.58568 1.00000
  O76 O 0.58568 0.87012 0.89085 1.00000
  O77 O 0.89085 0.58568 0.87012 1.00000
  O78 O 0.08568 0.39085 0.37012 1.00000
  O79 O 0.37012 0.08568 0.39085 1.00000
  O80 O 0.39085 0.37012 0.08568 1.00000
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