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Y6AgPd3Pt2

Alexandria ALEX

Alex-ID: agm040180729 · Space group: C2/m (#12)

Basic Information

Formula
Y6AgPd3Pt2
Alex-ID
agm040180729
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.15
ų
Cell a
8.4500
Å
Cell b
8.4500
Å
Cell c
7.3377
Å
α angle
77.39
°
β angle
102.61
°
γ angle
147.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6AgPd3Pt2
Y
6.00 · 50.0%
Ag
1.00 · 8.3%
Pd
3.00 · 25.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.9215
eV/atom
Corrected total energy
-80.4425
eV
Raw total energy
-80.4425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_212_spg71

Decomposition

Y2PdPt YPd Y2AgPt

Computed at

2025-03-01 00:38:07

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: agm040180729).

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 agm040180729
data_agm040180729
_cell_length_a     8.45004
_cell_length_b     8.45004
_cell_length_c     7.33768
_cell_angle_alpha  77.39316
_cell_angle_beta   102.60684
_cell_angle_gamma  147.76559
_cell_volume       272.15071
_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 0.79497 0.20503 0.76817 1.00000
  Y2 Y 0.14342 0.85658 0.94232 1.00000
  Y3 Y 0.14369 0.85631 0.45330 1.00000
  Y4 Y 0.46960 0.53040 0.37019 1.00000
  Y5 Y 0.46907 0.53093 0.85128 1.00000
  Y6 Y 0.79527 0.20473 0.27918 1.00000
  Ag1 Ag 0.96944 0.03056 0.11079 1.00000
  Pd1 Pd 0.96921 0.03079 0.61063 1.00000
  Pd2 Pd 0.32890 0.67110 0.04227 1.00000
  Pd3 Pd 0.60978 0.39022 0.17922 1.00000
  Pt1 Pt 0.32495 0.67505 0.53687 1.00000
  Pt2 Pt 0.61370 0.38630 0.68462 1.00000
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