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Ca2Cd3Pd2

Alexandria ALEX

Alex-ID: agm008733993 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Cd3Pd2
Alex-ID
agm008733993
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.75
ų
Cell a
5.6114
Å
Cell b
5.6114
Å
Cell c
7.2041
Å
α angle
81.75
°
β angle
98.25
°
γ angle
133.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd3Pd2
Ca
2.00 · 28.6%
Cd
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.4833
eV/atom
Corrected total energy
-20.5437
eV
Raw total energy
-20.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.5151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

CaCdPd CaCd2Pd

Computed at

2025-06-09 00:09:20

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: agm008733993).

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 agm008733993
data_agm008733993
_cell_length_a     5.61141
_cell_length_b     5.61141
_cell_length_c     7.20414
_cell_angle_alpha  81.75215
_cell_angle_beta   98.24785
_cell_angle_gamma  133.41534
_cell_volume       162.75499
_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 0.37714 0.62286 0.64291 1.00000
  Ca2 Ca 0.62286 0.37714 0.35709 1.00000
  Cd1 Cd 0.69411 0.30589 0.86657 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.30589 0.69411 0.13343 1.00000
  Pd1 Pd 0.91077 0.08923 0.34260 1.00000
  Pd2 Pd 0.08923 0.91077 0.65740 1.00000
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