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Y2Ag4Pd3

Alexandria ALEX

Alex-ID: agm005653898 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ag4Pd3
Alex-ID
agm005653898
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.01
ų
Cell a
4.2403
Å
Cell b
5.3861
Å
Cell c
8.5191
Å
α angle
76.12
°
β angle
75.59
°
γ angle
66.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ag4Pd3
Y
2.00 · 22.2%
Ag
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.4631
eV/atom
Corrected total energy
-44.0778
eV
Raw total energy
-44.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
4.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Y14Ag51 Y2AgPd5 Ag

Computed at

2023-06-29 06:24:08.743645

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: agm005653898).

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 agm005653898
data_agm005653898
_cell_length_a     4.24027
_cell_length_b     5.38609
_cell_length_c     8.51914
_cell_angle_alpha  76.11958
_cell_angle_beta   75.58951
_cell_angle_gamma  66.81934
_cell_volume       171.01418
_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
  Y1 Y 0.32969 0.10566 0.23496 1.00000
  Y2 Y 0.67031 0.89434 0.76504 1.00000
  Ag1 Ag 0.66740 0.55463 0.11056 1.00000
  Ag2 Ag 0.00385 0.33170 0.66060 1.00000
  Ag3 Ag 0.99615 0.66830 0.33940 1.00000
  Ag4 Ag 0.33260 0.44537 0.88944 1.00000
  Pd1 Pd 0.34082 0.76299 0.55536 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65918 0.23701 0.44464 1.00000
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