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Ca3Cd3Pb2

Alexandria ALEX

Alex-ID: agm009409372 · Space group: Cmcm (#63)

Basic Information

Formula
Ca3Cd3Pb2
Alex-ID
agm009409372
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
467.58
ų
Cell a
6.2892
Å
Cell b
6.2892
Å
Cell c
16.9151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd3Pb2
Ca
6.00 · 37.5%
Cd
6.00 · 37.5%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-38.1536
eV
Raw total energy
-38.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
6.3335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

CaCd3 Ca2CdPb CaCdPb

Computed at

2024-03-10 04:17:40.442305

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: agm009409372).

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 agm009409372
data_agm009409372
_cell_length_a     6.28924
_cell_length_b     6.28924
_cell_length_c     16.91514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.66485
_cell_volume       467.58320
_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 0.57741 0.42259 0.89116 1.00000
  Ca2 Ca 0.42259 0.57741 0.39116 1.00000
  Ca3 Ca 0.57741 0.42259 0.60884 1.00000
  Ca4 Ca 0.42259 0.57741 0.10884 1.00000
  Ca5 Ca 0.84726 0.15274 0.75000 1.00000
  Ca6 Ca 0.15274 0.84726 0.25000 1.00000
  Cd1 Cd 0.88237 0.11763 0.97122 1.00000
  Cd2 Cd 0.11763 0.88237 0.47122 1.00000
  Cd3 Cd 0.88237 0.11763 0.52878 1.00000
  Cd4 Cd 0.11763 0.88237 0.02878 1.00000
  Cd5 Cd 0.12037 0.87963 0.75000 1.00000
  Cd6 Cd 0.87963 0.12037 0.25000 1.00000
  Pb1 Pb 0.71048 0.28952 0.38651 1.00000
  Pb2 Pb 0.28952 0.71048 0.88651 1.00000
  Pb3 Pb 0.71048 0.28952 0.11349 1.00000
  Pb4 Pb 0.28952 0.71048 0.61349 1.00000
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