Ca3(ZnPd2)4

Alexandria ALEX

Alex-ID: agm005704246 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ca3(ZnPd2)4

Alex-ID

agm005704246

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

526.60

Å³

Cell a

9.0642

Cell b

9.0642

Cell c

9.0642

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3(ZnPd2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0609

eV/atom

Formation energy

-0.5897

eV/atom

Corrected total energy

-123.0138

Raw total energy

-123.0138

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.4496

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Ca2ZnPd3 CaPd2 ZnPd

Computed at

2023-06-29 17:50:25.110658

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: agm005704246).

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 agm005704246
data_agm005704246
_cell_length_a     9.06424
_cell_length_b     9.06424
_cell_length_c     9.06424
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       526.59731
_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 0.72460 0.72460 0.27540 1.00000
  Ca2 Ca 0.27540 0.27540 0.72460 1.00000
  Ca3 Ca 0.72460 0.27540 0.27540 1.00000
  Ca4 Ca 0.27540 0.72460 0.72460 1.00000
  Ca5 Ca 0.72460 0.27540 0.72460 1.00000
  Ca6 Ca 0.27540 0.72460 0.27540 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.50000 0.00000 0.00000 1.00000
  Zn5 Zn 0.00000 0.50000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.50000 1.00000
  Zn7 Zn 0.00000 0.50000 0.00000 1.00000
  Zn8 Zn 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.64074 0.11975 0.11975 1.00000
  Pd2 Pd 0.35926 0.88025 0.88025 1.00000
  Pd3 Pd 0.11975 0.11975 0.64074 1.00000
  Pd4 Pd 0.11975 0.11975 0.11975 1.00000
  Pd5 Pd 0.88025 0.88025 0.35926 1.00000
  Pd6 Pd 0.88025 0.88025 0.88025 1.00000
  Pd7 Pd 0.11975 0.64074 0.11975 1.00000
  Pd8 Pd 0.88025 0.35926 0.88025 1.00000
  Pd9 Pd 0.00835 0.33055 0.33055 1.00000
  Pd10 Pd 0.99165 0.66945 0.66945 1.00000
  Pd11 Pd 0.33055 0.33055 0.00835 1.00000
  Pd12 Pd 0.33055 0.33055 0.33055 1.00000
  Pd13 Pd 0.66945 0.66945 0.99165 1.00000
  Pd14 Pd 0.66945 0.66945 0.66945 1.00000
  Pd15 Pd 0.33055 0.00835 0.33055 1.00000
  Pd16 Pd 0.66945 0.99165 0.66945 1.00000

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