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AcDySi2Pd5

Alexandria ALEX

Alex-ID: agm005170040 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcDySi2Pd5
Alex-ID
agm005170040
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.55
ų
Cell a
4.2901
Å
Cell b
4.2901
Å
Cell c
9.1039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDySi2Pd5
Ac
1.00 · 11.1%
Dy
1.00 · 11.1%
Si
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.8604
eV/atom
Corrected total energy
-53.2660
eV
Raw total energy
-53.2660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

AcSiPd3 DySiPd2

Computed at

2023-01-19 13:52:43.083686

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: agm005170040).

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 agm005170040
data_agm005170040
_cell_length_a     4.29006
_cell_length_b     4.29006
_cell_length_c     9.10392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.55416
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.12891 1.00000
  Si2 Si 0.50000 0.50000 0.87109 1.00000
  Pd1 Pd 0.00000 0.50000 0.25590 1.00000
  Pd2 Pd 0.50000 0.00000 0.25590 1.00000
  Pd3 Pd 0.00000 0.50000 0.74410 1.00000
  Pd4 Pd 0.50000 0.00000 0.74410 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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