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Dy2AgPd4

Alexandria ALEX

Alex-ID: agm003445136 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2AgPd4
Alex-ID
agm003445136
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.60
ų
Cell a
4.0121
Å
Cell b
4.0121
Å
Cell c
9.5387
Å
α angle
102.14
°
β angle
102.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2AgPd4
Dy
2.00 · 28.6%
Ag
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-37.1900
eV
Raw total energy
-37.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_909_spg139

Decomposition

Dy2AgPd2 Dy2AgPd5

Computed at

2022-02-18 17:53:01.673112

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: agm003445136).

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 agm003445136
data_agm003445136
_cell_length_a     4.01209
_cell_length_b     4.01209
_cell_length_c     9.53872
_cell_angle_alpha  102.14027
_cell_angle_beta   102.14027
_cell_angle_gamma  90.00000
_cell_volume       146.59541
_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 0.62089 0.62089 0.24178 1.00000
  Dy2 Dy 0.37911 0.37911 0.75822 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.14579 0.14579 0.29159 1.00000
  Pd2 Pd 0.85421 0.85421 0.70841 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.25000 0.75000 0.50000 1.00000
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