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Dy5Sn11Pd6

Alexandria ALEX

Alex-ID: agm008608034 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy5Sn11Pd6
Alex-ID
agm008608034
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
506.86
ų
Cell a
10.8464
Å
Cell b
10.8464
Å
Cell c
4.3234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Sn11Pd6
Dy
5.00 · 22.7%
Sn
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.6315
eV/atom
Corrected total energy
-112.0991
eV
Raw total energy
-112.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Sn2Pd DySn2 DySnPd

Computed at

2024-04-10 11:56:44.594872

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: agm008608034).

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 agm008608034
data_agm008608034
_cell_length_a     10.84644
_cell_length_b     10.84644
_cell_length_c     4.32339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.77611
_cell_volume       506.86040
_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 0.02390 0.69785 0.00000 1.00000
  Dy2 Dy 0.30215 0.97610 0.00000 1.00000
  Dy3 Dy 0.69785 0.02390 0.00000 1.00000
  Dy4 Dy 0.97610 0.30215 0.00000 1.00000
  Dy5 Dy 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.31642 0.31642 0.00000 1.00000
  Sn2 Sn 0.68358 0.68358 0.00000 1.00000
  Sn3 Sn 0.71954 0.28046 0.50000 1.00000
  Sn4 Sn 0.86821 0.53825 0.50000 1.00000
  Sn5 Sn 0.15561 0.15561 0.50000 1.00000
  Sn6 Sn 0.84439 0.84439 0.50000 1.00000
  Sn7 Sn 0.13179 0.46175 0.50000 1.00000
  Sn8 Sn 0.28046 0.71954 0.50000 1.00000
  Sn9 Sn 0.53825 0.86821 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.46175 0.13179 0.50000 1.00000
  Pd1 Pd 0.88586 0.11414 0.50000 1.00000
  Pd2 Pd 0.55237 0.25609 0.00000 1.00000
  Pd3 Pd 0.44763 0.74391 0.00000 1.00000
  Pd4 Pd 0.11414 0.88586 0.50000 1.00000
  Pd5 Pd 0.74391 0.44763 0.00000 1.00000
  Pd6 Pd 0.25609 0.55237 0.00000 1.00000
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