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Ca(PdPb)3

Alexandria ALEX

Alex-ID: agm005954792 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca(PdPb)3
Alex-ID
agm005954792
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.28
ų
Cell a
6.8389
Å
Cell b
6.9091
Å
Cell c
6.9091
Å
α angle
88.08
°
β angle
90.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PdPb)3
Ca
2.00 · 14.3%
Pd
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-62.6494
eV
Raw total energy
-62.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
6.1047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ca2Pd3Pb5 CaPd3Pb2 PdPb2

Computed at

2023-08-04 19:48:14.684029

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: agm005954792).

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 agm005954792
data_agm005954792
_cell_length_a     6.83888
_cell_length_b     6.90913
_cell_length_c     6.90913
_cell_angle_alpha  88.08203
_cell_angle_beta   90.02347
_cell_angle_gamma  89.97653
_cell_volume       326.27833
_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 0.99987 0.27381 0.72619 1.00000
  Ca2 Ca 0.00013 0.72619 0.27381 1.00000
  Pd1 Pd 0.25308 0.99961 0.00039 1.00000
  Pd2 Pd 0.75439 0.49989 0.99994 1.00000
  Pd3 Pd 0.75439 0.00006 0.50011 1.00000
  Pd4 Pd 0.24561 0.50011 0.00006 1.00000
  Pd5 Pd 0.24561 0.99994 0.49989 1.00000
  Pd6 Pd 0.74692 0.00039 0.99961 1.00000
  Pb1 Pb 0.49953 0.24674 0.75326 1.00000
  Pb2 Pb 0.50000 0.25556 0.25556 1.00000
  Pb3 Pb 0.50000 0.74444 0.74444 1.00000
  Pb4 Pb 0.00000 0.23309 0.23309 1.00000
  Pb5 Pb 1.00000 0.76691 0.76691 1.00000
  Pb6 Pb 0.50047 0.75326 0.24674 1.00000
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