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DySn3Pd7

Alexandria ALEX

Alex-ID: agm003582166 · Space group: C2/m (#12)

Basic Information

Formula
DySn3Pd7
Alex-ID
agm003582166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.69
ų
Cell a
5.5709
Å
Cell b
7.3723
Å
Cell c
7.3723
Å
α angle
82.89
°
β angle
121.97
°
γ angle
121.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySn3Pd7
Dy
1.00 · 9.1%
Sn
3.00 · 27.3%
Pd
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.5046
eV/atom
Corrected total energy
-58.5132
eV
Raw total energy
-58.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_116_spg12

Decomposition

Dy8SnPd24 SnPd SnPd2

Computed at

2022-04-03 00:36:12.389675

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: agm003582166).

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 agm003582166
data_agm003582166
_cell_length_a     5.57090
_cell_length_b     7.37226
_cell_length_c     7.37226
_cell_angle_alpha  82.88706
_cell_angle_beta   121.96776
_cell_angle_gamma  121.96776
_cell_volume       212.69411
_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
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.76997 0.23003 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.23003 0.76997 1.00000
  Pd1 Pd 0.32822 0.18691 0.18691 1.00000
  Pd2 Pd 0.32956 0.05340 0.59190 1.00000
  Pd3 Pd 0.67044 0.40810 0.94660 1.00000
  Pd4 Pd 0.32956 0.59190 0.05340 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.67044 0.94660 0.40810 1.00000
  Pd7 Pd 0.67178 0.81309 0.81309 1.00000
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