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Y6SnPd5

Alexandria ALEX

Alex-ID: agm006136392 · Space group: Cmmm (#65)

Basic Information

Formula
Y6SnPd5
Alex-ID
agm006136392
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
271.87
ų
Cell a
5.0399
Å
Cell b
7.1129
Å
Cell c
8.0030
Å
α angle
90.00
°
β angle
108.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SnPd5
Y
6.00 · 50.0%
Sn
1.00 · 8.3%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.8278
eV/atom
Corrected total energy
-78.6786
eV
Raw total energy
-78.6786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.4497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Y2SnPd2 Y5Sn3 YPd

Computed at

2023-09-12 00:19:58.316147

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: agm006136392).

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 agm006136392
data_agm006136392
_cell_length_a     5.03986
_cell_length_b     7.11288
_cell_length_c     8.00297
_cell_angle_alpha  89.99998
_cell_angle_beta   108.62478
_cell_angle_gamma  89.99995
_cell_volume       271.86543
_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 0.82974 0.74628 0.65735 1.00000
  Y2 Y 0.82975 0.25373 0.65736 1.00000
  Y3 Y 0.50000 0.26348 0.00001 1.00000
  Y4 Y 0.50000 0.73652 0.99999 1.00000
  Y5 Y 0.17025 0.74627 0.34264 1.00000
  Y6 Y 0.17026 0.25372 0.34265 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66422 0.50000 0.33337 1.00000
  Pd2 Pd 0.34638 0.00001 0.68444 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.65362 0.99999 0.31556 1.00000
  Pd5 Pd 0.33578 0.50000 0.66663 1.00000
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