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Ca2(Cd3Pd)3

Alexandria ALEX

Alex-ID: agm024382549 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca2(Cd3Pd)3
Alex-ID
agm024382549
Elements
3
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
616.21
ų
Cell a
8.2607
Å
Cell b
8.2607
Å
Cell c
10.2570
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(Cd3Pd)3
Ca
4.00 · 14.3%
Cd
18.00 · 64.3%
Pd
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3453
eV/atom
Corrected total energy
-65.4581
eV
Raw total energy
-65.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.4474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

CaCd6 Cd9Pd2 CaCd2Pd

Computed at

2025-03-14 11:12:47

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: agm024382549).

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 agm024382549
data_agm024382549
_cell_length_a     8.26071
_cell_length_b     8.26071
_cell_length_c     10.25703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.31208
_cell_volume       616.20528
_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 0.00052 0.68305 0.75000 1.00000
  Ca2 Ca 0.99948 0.31695 0.25000 1.00000
  Ca3 Ca 0.68305 0.00052 0.75000 1.00000
  Ca4 Ca 0.31695 0.99948 0.25000 1.00000
  Cd1 Cd 0.12920 0.12920 0.75000 1.00000
  Cd2 Cd 0.87080 0.87080 0.25000 1.00000
  Cd3 Cd 0.33397 0.33397 0.05074 1.00000
  Cd4 Cd 0.66603 0.66603 0.55074 1.00000
  Cd5 Cd 0.33397 0.33397 0.44926 1.00000
  Cd6 Cd 0.66603 0.66603 0.94926 1.00000
  Cd7 Cd 0.34653 0.57021 0.75000 1.00000
  Cd8 Cd 0.65347 0.42979 0.25000 1.00000
  Cd9 Cd 0.57021 0.34653 0.75000 1.00000
  Cd10 Cd 0.42979 0.65347 0.25000 1.00000
  Cd11 Cd 0.00647 0.34026 0.57631 1.00000
  Cd12 Cd 0.99353 0.65974 0.07631 1.00000
  Cd13 Cd 0.34026 0.00647 0.92369 1.00000
  Cd14 Cd 0.65974 0.99353 0.42369 1.00000
  Cd15 Cd 0.99353 0.65974 0.42369 1.00000
  Cd16 Cd 0.00647 0.34026 0.92369 1.00000
  Cd17 Cd 0.65974 0.99353 0.07631 1.00000
  Cd18 Cd 0.34026 0.00647 0.57631 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.67798 0.32202 0.50000 1.00000
  Pd4 Pd 0.32202 0.67798 0.00000 1.00000
  Pd5 Pd 0.32202 0.67798 0.50000 1.00000
  Pd6 Pd 0.67798 0.32202 0.00000 1.00000
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