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YPd8

Alexandria ALEX

Alex-ID: agm017446340 · Space group: C2/m (#12)

Basic Information

Formula
YPd8
Alex-ID
agm017446340
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.79
ų
Cell a
6.3663
Å
Cell b
6.3663
Å
Cell c
6.4006
Å
α angle
72.60
°
β angle
107.40
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPd8
Y
1.00 · 11.1%
Pd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3704
eV/atom
Corrected total energy
-51.3392
eV
Raw total energy
-51.3392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_107_spg8

Decomposition

YPd8

Computed at

2024-11-26 12:26:28.751821

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: agm017446340).

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 agm017446340
data_agm017446340
_cell_length_a     6.36630
_cell_length_b     6.36630
_cell_length_c     6.40061
_cell_angle_alpha  72.59745
_cell_angle_beta   107.40255
_cell_angle_gamma  143.10803
_cell_volume       147.78660
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.61212 0.38788 0.16224 1.00000
  Pd2 Pd 0.38788 0.61212 0.83776 1.00000
  Pd3 Pd 0.27467 0.72533 0.16316 1.00000
  Pd4 Pd 0.82955 0.17045 0.49948 1.00000
  Pd5 Pd 0.72533 0.27467 0.83684 1.00000
  Pd6 Pd 0.17045 0.82955 0.50052 1.00000
  Pd7 Pd 0.05629 0.94371 0.83979 1.00000
  Pd8 Pd 0.94371 0.05629 0.16021 1.00000
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