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Y5PdPb3

Alexandria ALEX

Alex-ID: agm050147607 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Y5PdPb3
Alex-ID
agm050147607
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
499.67
ų
Cell a
9.2424
Å
Cell b
9.2424
Å
Cell c
6.7544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5PdPb3
Y
10.00 · 55.6%
Pd
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.6573
eV/atom
Corrected total energy
-109.0977
eV
Raw total energy
-109.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Y5Pb4 Y2Pd2Pb Y5Pb3

Computed at

2025-01-03 20:44:53

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: agm050147607).

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 agm050147607
data_agm050147607
_cell_length_a     9.24238
_cell_length_b     9.24238
_cell_length_c     6.75437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       499.67023
_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 0.74907 0.75000 1.00000
  Y2 Y 0.25093 0.00000 0.25000 1.00000
  Y3 Y 0.74907 0.00000 0.75000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Y5 Y 0.00000 0.25093 0.25000 1.00000
  Y6 Y 0.66667 0.33333 0.50000 1.00000
  Y7 Y 0.74907 0.74907 0.25000 1.00000
  Y8 Y 0.25093 0.25093 0.75000 1.00000
  Y9 Y 0.33333 0.66667 0.00000 1.00000
  Y10 Y 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.39509 0.39509 0.25000 1.00000
  Pb2 Pb 0.00000 0.39509 0.75000 1.00000
  Pb3 Pb 0.00000 0.60491 0.25000 1.00000
  Pb4 Pb 0.60491 0.00000 0.25000 1.00000
  Pb5 Pb 0.39509 0.00000 0.75000 1.00000
  Pb6 Pb 0.60491 0.60491 0.75000 1.00000
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