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YP2Pd3

Alexandria ALEX

Alex-ID: agm015370536 · Space group: C2/m (#12)

Basic Information

Formula
YP2Pd3
Alex-ID
agm015370536
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.68
ų
Cell a
7.7776
Å
Cell b
7.7776
Å
Cell c
7.2521
Å
α angle
64.61
°
β angle
115.39
°
γ angle
149.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YP2Pd3
Y
2.00 · 16.7%
P
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.8738
eV/atom
Corrected total energy
-76.2078
eV
Raw total energy
-76.2078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4704_spg12

Decomposition

Y6P13Pd20 Y2P3Pd4

Computed at

2025-04-15 07:51:32

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: agm015370536).

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 agm015370536
data_agm015370536
_cell_length_a     7.77755
_cell_length_b     7.77755
_cell_length_c     7.25206
_cell_angle_alpha  64.60574
_cell_angle_beta   115.39426
_cell_angle_gamma  149.45958
_cell_volume       199.67662
_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 0.15500 0.84500 0.56672 1.00000
  Y2 Y 0.84500 0.15500 0.43328 1.00000
  P1 P 0.51411 0.48589 0.66006 1.00000
  P2 P 0.48589 0.51411 0.33994 1.00000
  P3 P 0.19219 0.80781 0.21076 1.00000
  P4 P 0.80781 0.19219 0.78924 1.00000
  Pd1 Pd 0.68400 0.31600 0.90451 1.00000
  Pd2 Pd 0.04606 0.95394 0.85804 1.00000
  Pd3 Pd 0.39405 0.60595 0.79731 1.00000
  Pd4 Pd 0.60595 0.39405 0.20269 1.00000
  Pd5 Pd 0.95394 0.04606 0.14196 1.00000
  Pd6 Pd 0.31600 0.68400 0.09549 1.00000
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