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Dy2Ag4Pd3

Alexandria ALEX

Alex-ID: agm005654500 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ag4Pd3
Alex-ID
agm005654500
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.88
ų
Cell a
4.2188
Å
Cell b
5.3858
Å
Cell c
8.4980
Å
α angle
76.10
°
β angle
75.63
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ag4Pd3
Dy
2.00 · 22.2%
Ag
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.4757
eV/atom
Corrected total energy
-40.4725
eV
Raw total energy
-40.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0911
eV
DOS at Fermi level
4.0742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Dy14Ag51 Dy2AgPd5 Ag

Computed at

2023-06-27 21:04:07.191277

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: agm005654500).

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 agm005654500
data_agm005654500
_cell_length_a     4.21885
_cell_length_b     5.38585
_cell_length_c     8.49797
_cell_angle_alpha  76.10230
_cell_angle_beta   75.62739
_cell_angle_gamma  66.94214
_cell_volume       169.87644
_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 0.33043 0.10416 0.23497 1.00000
  Dy2 Dy 0.66957 0.89584 0.76503 1.00000
  Ag1 Ag 0.66743 0.55477 0.11036 1.00000
  Ag2 Ag 0.00234 0.33391 0.66141 1.00000
  Ag3 Ag 0.99766 0.66609 0.33859 1.00000
  Ag4 Ag 0.33257 0.44523 0.88964 1.00000
  Pd1 Pd 0.33954 0.76578 0.55513 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66046 0.23422 0.44487 1.00000
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