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Y6Ag3Ru2Pt

Alexandria ALEX

Alex-ID: agm024965522 · Space group: P2/m (#10)

Basic Information

Formula
Y6Ag3Ru2Pt
Alex-ID
agm024965522
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
268.01
ų
Cell a
8.1511
Å
Cell b
3.4809
Å
Cell c
10.1459
Å
α angle
90.00
°
β angle
111.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Ag3Ru2Pt
Y
6.00 · 50.0%
Ag
3.00 · 25.0%
Ru
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.5054
eV/atom
Corrected total energy
-78.0363
eV
Raw total energy
-78.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Y2AgPt Y2AgRu

Computed at

2024-12-09 21:53:54

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: agm024965522).

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 agm024965522
data_agm024965522
_cell_length_a     8.15106
_cell_length_b     3.48086
_cell_length_c     10.14590
_cell_angle_alpha  90.00000
_cell_angle_beta   111.40456
_cell_angle_gamma  90.00000
_cell_volume       268.01141
_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 0.82256 0.00000 0.59210 1.00000
  Y2 Y 0.15047 0.00000 0.92493 1.00000
  Y3 Y 0.17744 0.00000 0.40790 1.00000
  Y4 Y 0.48371 0.00000 0.25389 1.00000
  Y5 Y 0.51629 0.00000 0.74611 1.00000
  Y6 Y 0.84953 0.00000 0.07507 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.83359 0.50000 0.33071 1.00000
  Ag3 Ag 0.16641 0.50000 0.66929 1.00000
  Ru1 Ru 0.83229 0.50000 0.83184 1.00000
  Ru2 Ru 0.16771 0.50000 0.16816 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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