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Y2PdPt9

Alexandria ALEX

Alex-ID: agm005836619 · Space group: P4/mmm (#123)

Basic Information

Formula
Y2PdPt9
Alex-ID
agm005836619
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.11
ų
Cell a
4.0683
Å
Cell b
4.0683
Å
Cell c
12.2718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PdPt9
Y
2.00 · 16.7%
Pd
1.00 · 8.3%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-80.2672
eV
Raw total energy
-80.2672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.2212
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

PdPt4 Pd2Pt3 YPt3

Computed at

2023-07-24 15:06:40.181467

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: agm005836619).

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 agm005836619
data_agm005836619
_cell_length_a     4.06833
_cell_length_b     4.06833
_cell_length_c     12.27178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.11391
_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 0.32957 1.00000
  Y2 Y 0.00000 0.00000 0.67043 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.32964 1.00000
  Pt3 Pt 0.50000 0.50000 0.67036 1.00000
  Pt4 Pt 0.50000 0.00000 0.15895 1.00000
  Pt5 Pt 0.50000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.84105 1.00000
  Pt7 Pt 0.00000 0.50000 0.15895 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.84105 1.00000
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