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Ca3Cd2Pb

Alexandria ALEX

Alex-ID: agm034731461 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Cd2Pb
Alex-ID
agm034731461
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
345.68
ų
Cell a
8.7189
Å
Cell b
8.7189
Å
Cell c
7.5965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd2Pb
Ca
6.00 · 50.0%
Cd
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.4409
eV/atom
Corrected total energy
-28.4140
eV
Raw total energy
-28.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.6019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Ca4Cd3Pb Ca2CdPb

Computed at

2025-04-15 04:21:52

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: agm034731461).

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 agm034731461
data_agm034731461
_cell_length_a     8.71886
_cell_length_b     8.71886
_cell_length_c     7.59647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22930
_cell_volume       345.68320
_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 0.33226 0.66774 0.74994 1.00000
  Ca2 Ca 0.00000 0.00000 0.25424 1.00000
  Ca3 Ca 0.66774 0.33226 0.25006 1.00000
  Ca4 Ca 0.33226 0.66774 0.25006 1.00000
  Ca5 Ca 0.66774 0.33226 0.74994 1.00000
  Ca6 Ca 0.00000 0.00000 0.74576 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.83405 0.16595 0.50000 1.00000
  Cd4 Cd 0.16595 0.83405 0.50000 1.00000
  Pb1 Pb 0.83947 0.16053 0.00000 1.00000
  Pb2 Pb 0.16053 0.83947 0.00000 1.00000
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