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Dy(AsPd3)2

Alexandria ALEX

Alex-ID: agm005658031 · Space group: Immm (#71)

Basic Information

Formula
Dy(AsPd3)2
Alex-ID
agm005658031
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.80
ų
Cell a
4.2839
Å
Cell b
6.7214
Å
Cell c
6.7214
Å
α angle
66.19
°
β angle
71.45
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(AsPd3)2
Dy
1.00 · 11.1%
As
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.5016
eV/atom
Corrected total energy
-49.5741
eV
Raw total energy
-49.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_666_spg71

Decomposition

AsPd3 DyAsPd5 Dy3As4Pd7

Computed at

2023-07-06 10:59:54.663195

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: agm005658031).

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 agm005658031
data_agm005658031
_cell_length_a     4.28386
_cell_length_b     6.72144
_cell_length_c     6.72144
_cell_angle_alpha  66.19491
_cell_angle_beta   71.44804
_cell_angle_gamma  71.44806
_cell_volume       163.80274
_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 1.00000 0.00000 0.00000 1.00000
  As1 As 0.30050 0.69946 0.69946 1.00000
  As2 As 0.69950 0.30055 0.30055 1.00000
  Pd1 Pd 0.17579 0.12915 0.51951 1.00000
  Pd2 Pd 0.82421 0.87085 0.48049 1.00000
  Pd3 Pd 0.82421 0.48049 0.87085 1.00000
  Pd4 Pd 0.50000 0.70782 0.29218 1.00000
  Pd5 Pd 0.50000 0.29218 0.70782 1.00000
  Pd6 Pd 0.17579 0.51951 0.12915 1.00000
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