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Y8Ag4Pd

Alexandria ALEX

Alex-ID: agm097630009 · Space group: Pm (#6)

Basic Information

Formula
Y8Ag4Pd
Alex-ID
agm097630009
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.97
ų
Cell a
4.8571
Å
Cell b
8.5972
Å
Cell c
8.9787
Å
α angle
110.15
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ag4Pd
Y
8.00 · 61.5%
Ag
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-0.2428
eV/atom
Corrected total energy
-71.4581
eV
Raw total energy
-71.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.3149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Y4AgPd YAg Y

Computed at

2025-06-19 20:04:44

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: agm097630009).

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 agm097630009
data_agm097630009
_cell_length_a     4.85712
_cell_length_b     8.59720
_cell_length_c     8.97870
_cell_angle_alpha  110.15317
_cell_angle_beta   89.99688
_cell_angle_gamma  90.00618
_cell_volume       351.97437
_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 0.30754 0.09962 0.42709 1.00000
  Y2 Y 0.30768 0.21682 0.86541 1.00000
  Y3 Y 0.30774 0.59011 0.21094 1.00000
  Y4 Y 0.30777 0.72879 0.85123 1.00000
  Y5 Y 0.80772 0.28121 0.21136 1.00000
  Y6 Y 0.80771 0.42053 0.67002 1.00000
  Y7 Y 0.80771 0.86290 0.16523 1.00000
  Y8 Y 0.80791 0.72507 0.51460 1.00000
  Ag1 Ag 0.80772 0.97067 0.87851 1.00000
  Ag2 Ag 0.80741 0.07531 0.60907 1.00000
  Ag3 Ag 0.80768 0.49877 0.00678 1.00000
  Ag4 Ag 0.30773 0.47848 0.49203 1.00000
  Pd1 Pd 0.30768 0.05171 0.09773 1.00000
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