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Y6Ag5Pt

Alexandria ALEX

Alex-ID: agm068096486 · Space group: Immm (#71)

Basic Information

Formula
Y6Ag5Pt
Alex-ID
agm068096486
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.24
ų
Cell a
8.8673
Å
Cell b
8.8673
Å
Cell c
8.8673
Å
α angle
146.51
°
β angle
131.78
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ag5Pt
Y
6.00 · 50.0%
Ag
5.00 · 41.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-64.8993
eV
Raw total energy
-64.8993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_230_spg71

Decomposition

Y2AgPt YAg

Computed at

2024-11-13 23:10:13.183433

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: agm068096486).

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 agm068096486
data_agm068096486
_cell_length_a     8.86728
_cell_length_b     8.86728
_cell_length_c     8.86728
_cell_angle_alpha  146.51220
_cell_angle_beta   131.78427
_cell_angle_gamma  59.97809
_cell_volume       284.24264
_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 0.09561 0.83899 0.25662 1.00000
  Y2 Y 0.58236 0.83899 0.74338 1.00000
  Y3 Y 0.26178 0.50000 0.76178 1.00000
  Y4 Y 0.73822 0.50000 0.23822 1.00000
  Y5 Y 0.41764 0.16101 0.25662 1.00000
  Y6 Y 0.90439 0.16101 0.74338 1.00000
  Ag1 Ag 0.67691 0.67691 0.00000 1.00000
  Ag2 Ag 0.83338 0.33338 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.16662 0.66662 0.50000 1.00000
  Ag5 Ag 0.32309 0.32309 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
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