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Y4CdPd

Alexandria ALEX

Alex-ID: agm003744444 · Space group: C2/c (#15)

Basic Information

Formula
Y4CdPd
Alex-ID
agm003744444
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.82
ų
Cell a
6.2093
Å
Cell b
9.2338
Å
Cell c
7.7642
Å
α angle
115.88
°
β angle
99.48
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CdPd
Y
8.00 · 66.7%
Cd
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.3538
eV/atom
Corrected total energy
-68.1826
eV
Raw total energy
-68.1826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
15.0193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Y4CdPd

Computed at

2022-04-19 09:49:31.542272

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: agm003744444).

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 agm003744444
data_agm003744444
_cell_length_a     6.20925
_cell_length_b     9.23380
_cell_length_c     7.76416
_cell_angle_alpha  115.88212
_cell_angle_beta   99.48119
_cell_angle_gamma  113.29312
_cell_volume       335.81514
_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 0.10142 0.20466 0.82658 1.00000
  Y2 Y 0.76453 0.71869 0.64915 1.00000
  Y3 Y 0.22516 0.62192 0.82658 1.00000
  Y4 Y 0.38462 0.93047 0.64915 1.00000
  Y5 Y 0.61538 0.06953 0.35085 1.00000
  Y6 Y 0.77484 0.37808 0.17342 1.00000
  Y7 Y 0.23547 0.28131 0.35085 1.00000
  Y8 Y 0.89858 0.79534 0.17342 1.00000
  Cd1 Cd 0.37160 0.62160 0.24320 1.00000
  Cd2 Cd 0.62840 0.37840 0.75680 1.00000
  Pd1 Pd 0.25016 0.00016 0.00032 1.00000
  Pd2 Pd 0.74984 0.99984 0.99968 1.00000
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