Navigation

HEAS Data Platform · Materials Science Database

YSc2CdPd4

Alexandria ALEX

Alex-ID: agm004792148 · Space group: R-3m (#166)

Basic Information

Formula
YSc2CdPd4
Alex-ID
agm004792148
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.85
ų
Cell a
4.7338
Å
Cell b
4.7338
Å
Cell c
8.2395
Å
α angle
73.31
°
β angle
73.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc2CdPd4
Y
1.00 · 12.5%
Sc
2.00 · 25.0%
Cd
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.7787
eV/atom
Corrected total energy
-47.0509
eV
Raw total energy
-47.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y2CdPd2 ScPd2 YCdPd Sc5CdPd6

Computed at

2022-07-19 19:51:38.710245

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: agm004792148).

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 agm004792148
data_agm004792148
_cell_length_a     4.73378
_cell_length_b     4.73378
_cell_length_c     8.23952
_cell_angle_alpha  73.30596
_cell_angle_beta   73.30596
_cell_angle_gamma  60.00000
_cell_volume       150.84742
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.75628 0.75628 0.73116 1.00000
  Sc2 Sc 0.24372 0.24372 0.26884 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.37580 0.37580 0.87259 1.00000
  Pd2 Pd 0.87715 0.87715 0.36856 1.00000
  Pd3 Pd 0.12285 0.12285 0.63144 1.00000
  Pd4 Pd 0.62420 0.62420 0.12741 1.00000
Get direct link