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HEAS Data Platform · Materials Science Database

CaAgPbI5

Alexandria ALEX

Alex-ID: agm005067862 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaAgPbI5
Alex-ID
agm005067862
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
694.30
ų
Cell a
8.3796
Å
Cell b
8.3796
Å
Cell c
11.4829
Å
α angle
105.60
°
β angle
105.60
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAgPbI5
Ca
2.00 · 12.5%
Ag
2.00 · 12.5%
Pb
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-45.7484
eV
Raw total energy
-45.7484
eV

Electronic Structure

Indirect band gap
1.9142
eV
Direct band gap
1.9519
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

AgI CaPb3I8 Ca2PbI6

Computed at

2022-07-12 13:39:15.883618

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: agm005067862).

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 agm005067862
data_agm005067862
_cell_length_a     8.37965
_cell_length_b     8.37965
_cell_length_c     11.48290
_cell_angle_alpha  105.59565
_cell_angle_beta   105.59565
_cell_angle_gamma  105.84145
_cell_volume       694.30287
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.68042 0.31958 0.25000 1.00000
  Ag2 Ag 0.31958 0.68042 0.75000 1.00000
  Pb1 Pb 0.36517 0.63483 0.25000 1.00000
  Pb2 Pb 0.63483 0.36517 0.75000 1.00000
  I1 I 0.10853 0.89147 0.25000 1.00000
  I2 I 0.89147 0.10853 0.75000 1.00000
  I3 I 0.96172 0.34445 0.15552 1.00000
  I4 I 0.03828 0.65555 0.84448 1.00000
  I5 I 0.65555 0.03828 0.34448 1.00000
  I6 I 0.34445 0.96172 0.65552 1.00000
  I7 I 0.71034 0.62436 0.45226 1.00000
  I8 I 0.28966 0.37564 0.54774 1.00000
  I9 I 0.37564 0.28966 0.04774 1.00000
  I10 I 0.62436 0.71034 0.95226 1.00000
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