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Dy12SnPd6

Alexandria ALEX

Alex-ID: agm003689691 · Space group: R-3 (#148)

Basic Information

Formula
Dy12SnPd6
Alex-ID
agm003689691
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
516.92
ų
Cell a
8.6935
Å
Cell b
8.6935
Å
Cell c
8.6935
Å
α angle
108.86
°
β angle
108.86
°
γ angle
108.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12SnPd6
Dy
12.00 · 63.2%
Sn
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.5314
eV/atom
Corrected total energy
-100.5018
eV
Raw total energy
-100.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0874
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C12_39_spg148

Decomposition

Dy3Pd Dy5Sn3 DyPd

Computed at

2022-04-13 04:42:54.405700

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: agm003689691).

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 agm003689691
data_agm003689691
_cell_length_a     8.69348
_cell_length_b     8.69348
_cell_length_c     8.69348
_cell_angle_alpha  108.85933
_cell_angle_beta   108.85933
_cell_angle_gamma  108.85933
_cell_volume       516.91700
_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 0.85235 0.61750 0.55668 1.00000
  Dy2 Dy 0.55668 0.85235 0.61750 1.00000
  Dy3 Dy 0.61750 0.55668 0.85235 1.00000
  Dy4 Dy 0.14765 0.38250 0.44332 1.00000
  Dy5 Dy 0.44332 0.14765 0.38250 1.00000
  Dy6 Dy 0.38250 0.44332 0.14765 1.00000
  Dy7 Dy 0.03225 0.85858 0.32566 1.00000
  Dy8 Dy 0.14142 0.67434 0.96775 1.00000
  Dy9 Dy 0.67434 0.96775 0.14142 1.00000
  Dy10 Dy 0.96775 0.14142 0.67434 1.00000
  Dy11 Dy 0.85858 0.32566 0.03225 1.00000
  Dy12 Dy 0.32566 0.03225 0.85858 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.70900 0.78007 0.35106 1.00000
  Pd2 Pd 0.64894 0.29100 0.21993 1.00000
  Pd3 Pd 0.21993 0.64894 0.29100 1.00000
  Pd4 Pd 0.29100 0.21993 0.64894 1.00000
  Pd5 Pd 0.35106 0.70900 0.78007 1.00000
  Pd6 Pd 0.78007 0.35106 0.70900 1.00000
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