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HEAS Data Platform · Materials Science Database

Li2CaPbI6

Alexandria ALEX

Alex-ID: agm004962467 · Space group: R3 (#146)

Basic Information

Formula
Li2CaPbI6
Alex-ID
agm004962467
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
372.51
ų
Cell a
7.7930
Å
Cell b
7.7931
Å
Cell c
8.3912
Å
α angle
62.33
°
β angle
62.33
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaPbI6
Li
2.00 · 20.0%
Ca
1.00 · 10.0%
Pb
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-1.1242
eV/atom
Corrected total energy
-30.0809
eV
Raw total energy
-30.0809
eV

Electronic Structure

Indirect band gap
3.1425
eV
Direct band gap
3.2672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CaPb3I8 Ca2PbI6 LiI

Computed at

2022-07-25 06:47:34.286679

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: agm004962467).

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 agm004962467
data_agm004962467
_cell_length_a     7.79296
_cell_length_b     7.79313
_cell_length_c     8.39122
_cell_angle_alpha  62.33351
_cell_angle_beta   62.32781
_cell_angle_gamma  59.99488
_cell_volume       372.51126
_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 0.50786 0.50789 0.47628 1.00000
  Li2 Li 0.00782 0.00782 0.97641 1.00000
  Ca1 Ca 0.32029 0.32029 0.03917 1.00000
  Pb1 Pb 0.81931 0.81930 0.54216 1.00000
  I1 I 0.61260 0.24844 0.24398 1.00000
  I2 I 0.24847 0.89500 0.24389 1.00000
  I3 I 0.89502 0.61262 0.24392 1.00000
  I4 I 0.38228 0.74207 0.74977 1.00000
  I5 I 0.74208 0.12591 0.74980 1.00000
  I6 I 0.12587 0.38228 0.74982 1.00000
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