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Dy2Si4AgPd3

Alexandria ALEX

Alex-ID: agm042812638 · Space group: P-4m2 (#115)

Basic Information

Formula
Dy2Si4AgPd3
Alex-ID
agm042812638
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
175.05
ų
Cell a
4.1532
Å
Cell b
4.1532
Å
Cell c
10.1480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Si4AgPd3
Dy
2.00 · 20.0%
Si
4.00 · 40.0%
Ag
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.8032
eV/atom
Corrected total energy
-57.3614
eV
Raw total energy
-57.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_78_spg6

Decomposition

DySi2Pd Dy(SiPd)2 Ag

Computed at

2025-01-19 07:27:32

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: agm042812638).

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 agm042812638
data_agm042812638
_cell_length_a     4.15324
_cell_length_b     4.15324
_cell_length_c     10.14796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.04584
_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 0.00000 0.50000 0.24607 1.00000
  Dy2 Dy 0.50000 0.00000 0.75393 1.00000
  Si1 Si 0.50000 0.00000 0.35785 1.00000
  Si2 Si 0.00000 0.50000 0.86952 1.00000
  Si3 Si 0.00000 0.50000 0.64215 1.00000
  Si4 Si 0.50000 0.00000 0.13048 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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