Navigation

HEAS Data Platform · Materials Science Database

Ca4ZnCdPb2

Alexandria ALEX

Alex-ID: agm032505664 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca4ZnCdPb2
Alex-ID
agm032505664
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.93
ų
Cell a
9.4369
Å
Cell b
9.4369
Å
Cell c
9.4369
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ZnCdPb2
Ca
4.00 · 50.0%
Zn
1.00 · 12.5%
Cd
1.00 · 12.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4722
eV/atom
Corrected total energy
-21.4040
eV
Raw total energy
-21.4040
eV

Electronic Structure

Indirect band gap
0.1652
eV
Direct band gap
0.2081
eV
DOS at Fermi level
1.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

Ca3Zn11 Ca2CdPb Ca2Pb CaPb

Computed at

2025-03-10 16:10:00

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: agm032505664).

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 agm032505664
data_agm032505664
_cell_length_a     9.43692
_cell_length_b     9.43692
_cell_length_c     9.43692
_cell_angle_alpha  33.57371
_cell_angle_beta   33.57371
_cell_angle_gamma  33.57371
_cell_volume       228.93409
_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 0.62663 0.62663 0.62663 1.00000
  Ca2 Ca 0.12300 0.12300 0.12300 1.00000
  Ca3 Ca 0.87700 0.87700 0.87700 1.00000
  Ca4 Ca 0.37337 0.37337 0.37337 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.24969 0.24969 0.24969 1.00000
  Pb2 Pb 0.75031 0.75031 0.75031 1.00000
Get direct link