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Cd6Sb4PbI6

Alexandria ALEX

Alex-ID: agm021269717 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Cd6Sb4PbI6
Alex-ID
agm021269717
Elements
4
Sites
68
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,555.48
ų
Cell a
13.6717
Å
Cell b
13.6717
Å
Cell c
13.6717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Sb4PbI6
Cd
24.00 · 35.3%
Sb
16.00 · 23.5%
Pb
4.00 · 5.9%
I
24.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3537
eV/atom
Corrected total energy
-164.2094
eV
Raw total energy
-164.2094
eV

Electronic Structure

Indirect band gap
1.5376
eV
Direct band gap
1.5452
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6D6_2_spg198

Decomposition

Cd6Sb4PbI6

Computed at

2024-12-27 23:16:13.060512

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: agm021269717).

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 agm021269717
data_agm021269717
_cell_length_a     13.67175
_cell_length_b     13.67175
_cell_length_c     13.67175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2555.47807
_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
  Cd1 Cd 0.53580 0.76697 0.51525 1.00000
  Cd2 Cd 0.23303 0.01525 0.96420 1.00000
  Cd3 Cd 0.48525 0.53523 0.26681 1.00000
  Cd4 Cd 0.98475 0.46420 0.26697 1.00000
  Cd5 Cd 0.03523 0.23319 0.51475 1.00000
  Cd6 Cd 0.03580 0.73303 0.48475 1.00000
  Cd7 Cd 0.01475 0.46477 0.76681 1.00000
  Cd8 Cd 0.51525 0.53580 0.76697 1.00000
  Cd9 Cd 0.76681 0.01475 0.46477 1.00000
  Cd10 Cd 0.53523 0.26681 0.48525 1.00000
  Cd11 Cd 0.73319 0.98525 0.96477 1.00000
  Cd12 Cd 0.46477 0.76681 0.01475 1.00000
  Cd13 Cd 0.26681 0.48525 0.53523 1.00000
  Cd14 Cd 0.01525 0.96420 0.23303 1.00000
  Cd15 Cd 0.23319 0.51475 0.03523 1.00000
  Cd16 Cd 0.51475 0.03523 0.23319 1.00000
  Cd17 Cd 0.76697 0.51525 0.53580 1.00000
  Cd18 Cd 0.48475 0.03580 0.73303 1.00000
  Cd19 Cd 0.98525 0.96477 0.73319 1.00000
  Cd20 Cd 0.96420 0.23303 0.01525 1.00000
  Cd21 Cd 0.73303 0.48475 0.03580 1.00000
  Cd22 Cd 0.46420 0.26697 0.98475 1.00000
  Cd23 Cd 0.96477 0.73319 0.98525 1.00000
  Cd24 Cd 0.26697 0.98475 0.46420 1.00000
  Sb1 Sb 0.07305 0.92695 0.42695 1.00000
  Sb2 Sb 0.92672 0.92672 0.92672 1.00000
  Sb3 Sb 0.57305 0.57305 0.57305 1.00000
  Sb4 Sb 0.45374 0.95374 0.54626 1.00000
  Sb5 Sb 0.45355 0.45355 0.45355 1.00000
  Sb6 Sb 0.92695 0.42695 0.07305 1.00000
  Sb7 Sb 0.95355 0.04645 0.54645 1.00000
  Sb8 Sb 0.04626 0.04626 0.04626 1.00000
  Sb9 Sb 0.57328 0.07328 0.42672 1.00000
  Sb10 Sb 0.42672 0.57328 0.07328 1.00000
  Sb11 Sb 0.07328 0.42672 0.57328 1.00000
  Sb12 Sb 0.04645 0.54645 0.95355 1.00000
  Sb13 Sb 0.54645 0.95355 0.04645 1.00000
  Sb14 Sb 0.95374 0.54626 0.45374 1.00000
  Sb15 Sb 0.54626 0.45374 0.95374 1.00000
  Sb16 Sb 0.42695 0.07305 0.92695 1.00000
  Pb1 Pb 0.74764 0.25236 0.75236 1.00000
  Pb2 Pb 0.25236 0.75236 0.74764 1.00000
  Pb3 Pb 0.75236 0.74764 0.25236 1.00000
  Pb4 Pb 0.24764 0.24764 0.24764 1.00000
  I1 I 0.70652 0.01720 0.73212 1.00000
  I2 I 0.79348 0.98280 0.23212 1.00000
  I3 I 0.48280 0.26788 0.20652 1.00000
  I4 I 0.51720 0.76788 0.29348 1.00000
  I5 I 0.29384 0.01124 0.23152 1.00000
  I6 I 0.20652 0.48280 0.26788 1.00000
  I7 I 0.98876 0.73152 0.20616 1.00000
  I8 I 0.51124 0.26848 0.70616 1.00000
  I9 I 0.01124 0.23152 0.29384 1.00000
  I10 I 0.23212 0.79348 0.98280 1.00000
  I11 I 0.01720 0.73212 0.70652 1.00000
  I12 I 0.26848 0.70616 0.51124 1.00000
  I13 I 0.26788 0.20652 0.48280 1.00000
  I14 I 0.76788 0.29348 0.51720 1.00000
  I15 I 0.76848 0.79384 0.48876 1.00000
  I16 I 0.48876 0.76848 0.79384 1.00000
  I17 I 0.73152 0.20616 0.98876 1.00000
  I18 I 0.79384 0.48876 0.76848 1.00000
  I19 I 0.98280 0.23212 0.79348 1.00000
  I20 I 0.29348 0.51720 0.76788 1.00000
  I21 I 0.73212 0.70652 0.01720 1.00000
  I22 I 0.23152 0.29384 0.01124 1.00000
  I23 I 0.20616 0.98876 0.73152 1.00000
  I24 I 0.70616 0.51124 0.26848 1.00000
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