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Y4PdPt5

Alexandria ALEX

Alex-ID: agm006128461 · Space group: C2/m (#12)

Basic Information

Formula
Y4PdPt5
Alex-ID
agm006128461
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.63
ų
Cell a
4.4346
Å
Cell b
5.6408
Å
Cell c
8.6861
Å
α angle
98.47
°
β angle
104.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4PdPt5
Y
4.00 · 40.0%
Pd
1.00 · 10.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.1357
eV/atom
Corrected total energy
-72.8427
eV
Raw total energy
-72.8427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.1455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

Y3Pt4 YPt2 YPd3

Computed at

2023-10-18 08:04:17

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: agm006128461).

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 agm006128461
data_agm006128461
_cell_length_a     4.43459
_cell_length_b     5.64081
_cell_length_c     8.68612
_cell_angle_alpha  98.47413
_cell_angle_beta   104.78950
_cell_angle_gamma  90.00000
_cell_volume       207.62773
_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 0.67107 0.32697 0.34214 1.00000
  Y2 Y 0.11007 0.79546 0.22015 1.00000
  Y3 Y 0.32893 0.67303 0.65786 1.00000
  Y4 Y 0.88993 0.20454 0.77985 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.26791 0.15939 0.53582 1.00000
  Pt2 Pt 0.06100 0.27400 0.12200 1.00000
  Pt3 Pt 0.93900 0.72600 0.87800 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.73209 0.84061 0.46418 1.00000
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