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YCd2Pd3

Alexandria ALEX

Alex-ID: agm040308407 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YCd2Pd3
Alex-ID
agm040308407
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
452.37
ų
Cell a
14.6429
Å
Cell b
14.6429
Å
Cell c
4.7457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd2Pd3
Y
4.00 · 16.7%
Cd
8.00 · 33.3%
Pd
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6082
eV/atom
Corrected total energy
-110.1507
eV
Raw total energy
-110.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
12.6473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

YCdPd2 CdPd

Computed at

2025-04-15 11:34:19

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: agm040308407).

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 agm040308407
data_agm040308407
_cell_length_a     14.64292
_cell_length_b     14.64292
_cell_length_c     4.74567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.60392
_cell_volume       452.37329
_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
  Y1 Y 0.79208 0.20792 0.75000 1.00000
  Y2 Y 0.20792 0.79208 0.25000 1.00000
  Y3 Y 0.04670 0.95330 0.25000 1.00000
  Y4 Y 0.95330 0.04670 0.75000 1.00000
  Cd1 Cd 0.87620 0.12380 0.25000 1.00000
  Cd2 Cd 0.28574 0.71426 0.75000 1.00000
  Cd3 Cd 0.71426 0.28574 0.25000 1.00000
  Cd4 Cd 0.12380 0.87620 0.75000 1.00000
  Cd5 Cd 0.62180 0.37820 0.75000 1.00000
  Cd6 Cd 0.54052 0.45948 0.25000 1.00000
  Cd7 Cd 0.45948 0.54052 0.75000 1.00000
  Cd8 Cd 0.37820 0.62180 0.25000 1.00000
  Pd1 Pd 0.53246 0.93960 0.25000 1.00000
  Pd2 Pd 0.06040 0.46754 0.25000 1.00000
  Pd3 Pd 0.46754 0.06040 0.75000 1.00000
  Pd4 Pd 0.93960 0.53246 0.75000 1.00000
  Pd5 Pd 0.39833 0.14307 0.25000 1.00000
  Pd6 Pd 0.85693 0.60167 0.25000 1.00000
  Pd7 Pd 0.78913 0.70887 0.75000 1.00000
  Pd8 Pd 0.29113 0.21087 0.75000 1.00000
  Pd9 Pd 0.21087 0.29113 0.25000 1.00000
  Pd10 Pd 0.70887 0.78913 0.25000 1.00000
  Pd11 Pd 0.60167 0.85693 0.75000 1.00000
  Pd12 Pd 0.14307 0.39833 0.75000 1.00000
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