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Y5SbPd2

Alexandria ALEX

Alex-ID: agm005285983 · Space group: I4/mcm (#140)

Basic Information

Formula
Y5SbPd2
Alex-ID
agm005285983
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
415.07
ų
Cell a
8.8029
Å
Cell b
8.8029
Å
Cell c
8.8029
Å
α angle
127.64
°
β angle
127.64
°
γ angle
77.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5SbPd2
Y
10.00 · 62.5%
Sb
2.00 · 12.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.7780
eV/atom
Corrected total energy
-106.0944
eV
Raw total energy
-106.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Y5Sb3 Y3Pd YPd

Computed at

2022-12-12 11:05:32.546853

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: agm005285983).

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 agm005285983
data_agm005285983
_cell_length_a     8.80295
_cell_length_b     8.80295
_cell_length_c     8.80295
_cell_angle_alpha  127.63979
_cell_angle_beta   127.63979
_cell_angle_gamma  77.20928
_cell_volume       415.06546
_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 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.79980 0.29980 0.81315 1.00000
  Y4 Y 0.20020 0.70020 0.18685 1.00000
  Y5 Y 0.48666 0.98666 0.18685 1.00000
  Y6 Y 0.29980 0.48666 0.50000 1.00000
  Y7 Y 0.01334 0.20020 0.50000 1.00000
  Y8 Y 0.51334 0.01334 0.81315 1.00000
  Y9 Y 0.70020 0.51334 0.50000 1.00000
  Y10 Y 0.98666 0.79980 0.50000 1.00000
  Sb1 Sb 0.25000 0.25000 0.00000 1.00000
  Sb2 Sb 0.75000 0.75000 0.00000 1.00000
  Pd1 Pd 0.13604 0.63604 0.77209 1.00000
  Pd2 Pd 0.86396 0.36396 0.22791 1.00000
  Pd3 Pd 0.63604 0.86396 0.50000 1.00000
  Pd4 Pd 0.36396 0.13604 0.50000 1.00000
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