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Y3Ag2Pt

Alexandria ALEX

Alex-ID: agm036626592 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ag2Pt
Alex-ID
agm036626592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.73
ų
Cell a
5.0537
Å
Cell b
8.0286
Å
Cell c
8.0853
Å
α angle
66.54
°
β angle
71.72
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ag2Pt
Y
6.00 · 50.0%
Ag
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.6288
eV/atom
Corrected total energy
-69.9050
eV
Raw total energy
-69.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
9.1705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Y2AgPt YAg

Computed at

2025-02-22 09:05:24

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: agm036626592).

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 agm036626592
data_agm036626592
_cell_length_a     5.05373
_cell_length_b     8.02855
_cell_length_c     8.08525
_cell_angle_alpha  66.54283
_cell_angle_beta   71.71968
_cell_angle_gamma  71.53428
_cell_volume       278.73468
_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 0.41784 0.91924 0.24501 1.00000
  Y2 Y 0.24885 0.73533 0.76618 1.00000
  Y3 Y 0.58216 0.08076 0.75499 1.00000
  Y4 Y 0.90764 0.42210 0.76307 1.00000
  Y5 Y 0.09236 0.57790 0.23693 1.00000
  Y6 Y 0.75115 0.26467 0.23382 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.16284 0.16455 0.51038 1.00000
  Ag4 Ag 0.83716 0.83545 0.48962 1.00000
  Pt1 Pt 0.65579 0.68628 0.00006 1.00000
  Pt2 Pt 0.34421 0.31372 0.99994 1.00000
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