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YPd9

Alexandria ALEX

Alex-ID: agm014160190 · Space group: P-1 (#2)

Basic Information

Formula
YPd9
Alex-ID
agm014160190
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.20
ų
Cell a
4.9388
Å
Cell b
5.6709
Å
Cell c
6.3844
Å
α angle
76.98
°
β angle
75.17
°
γ angle
73.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPd9
Y
1.00 · 10.0%
Pd
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.3369
eV/atom
Corrected total energy
-56.5671
eV
Raw total energy
-56.5671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4164
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB9_114_spg2

Decomposition

YPd8 Pd

Computed at

2025-02-06 19:53:40

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: agm014160190).

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 agm014160190
data_agm014160190
_cell_length_a     4.93879
_cell_length_b     5.67087
_cell_length_c     6.38436
_cell_angle_alpha  76.97703
_cell_angle_beta   75.16630
_cell_angle_gamma  73.14060
_cell_volume       163.19887
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.70069 0.79954 0.58568 1.00000
  Pd2 Pd 0.91703 0.59501 0.19560 1.00000
  Pd3 Pd 0.08297 0.40499 0.80440 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.29931 0.20046 0.41432 1.00000
  Pd6 Pd 0.30035 0.69500 0.40316 1.00000
  Pd7 Pd 0.89972 0.10340 0.20760 1.00000
  Pd8 Pd 0.69965 0.30500 0.59684 1.00000
  Pd9 Pd 0.10028 0.89660 0.79240 1.00000
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