Ca3(Pd2Pb)4

Alexandria ALEX

Alex-ID: agm005704593 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ca3(Pd2Pb)4

Alex-ID

agm005704593

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

621.10

Å³

Cell a

9.5769

Cell b

9.5769

Cell c

9.5769

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3(Pd2Pb)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0414

eV/atom

Formation energy

-0.4845

eV/atom

Corrected total energy

-139.2995

Raw total energy

-139.2995

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.2250

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

CaPd3Pb2 CaPd2

Computed at

2023-06-29 17:51:59.619004

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: agm005704593).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005704593
data_agm005704593
_cell_length_a     9.57691
_cell_length_b     9.57691
_cell_length_c     9.57691
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       621.09972
_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 0.73184 0.73184 0.26816 1.00000
  Ca2 Ca 0.26816 0.26816 0.73184 1.00000
  Ca3 Ca 0.73184 0.26816 0.26816 1.00000
  Ca4 Ca 0.26816 0.73184 0.73184 1.00000
  Ca5 Ca 0.73184 0.26816 0.73184 1.00000
  Ca6 Ca 0.26816 0.73184 0.26816 1.00000
  Pd1 Pd 0.63626 0.12125 0.12125 1.00000
  Pd2 Pd 0.36374 0.87875 0.87875 1.00000
  Pd3 Pd 0.12125 0.12125 0.63626 1.00000
  Pd4 Pd 0.12125 0.12125 0.12125 1.00000
  Pd5 Pd 0.87875 0.87875 0.36374 1.00000
  Pd6 Pd 0.87875 0.87875 0.87875 1.00000
  Pd7 Pd 0.12125 0.63626 0.12125 1.00000
  Pd8 Pd 0.87875 0.36374 0.87875 1.00000
  Pd9 Pd 0.00901 0.33033 0.33033 1.00000
  Pd10 Pd 0.99099 0.66967 0.66967 1.00000
  Pd11 Pd 0.33033 0.33033 0.00901 1.00000
  Pd12 Pd 0.33033 0.33033 0.33033 1.00000
  Pd13 Pd 0.66967 0.66967 0.99099 1.00000
  Pd14 Pd 0.66967 0.66967 0.66967 1.00000
  Pd15 Pd 0.33033 0.00901 0.33033 1.00000
  Pd16 Pd 0.66967 0.99099 0.66967 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.00000 0.50000 0.50000 1.00000
  Pb6 Pb 0.50000 0.00000 0.50000 1.00000
  Pb7 Pb 0.00000 0.50000 0.00000 1.00000
  Pb8 Pb 0.50000 0.50000 0.50000 1.00000

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