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Y3Pt2

Alexandria ALEX

Alex-ID: agm010177598 · Space group: R-3 (#148)

Basic Information

Formula
Y3Pt2
Alex-ID
agm010177598
Elements
2
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
368.54
ų
Cell a
7.5176
Å
Cell b
7.5176
Å
Cell c
7.5176
Å
α angle
71.07
°
β angle
71.07
°
γ angle
71.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pt2
Y
9.00 · 60.0%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.0466
eV/atom
Corrected total energy
-110.3943
eV
Raw total energy
-110.3943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0989
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_179_spg148

Decomposition

Y5Pt3 YPt

Computed at

2024-04-24 18:32:24.167604

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: agm010177598).

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 agm010177598
data_agm010177598
_cell_length_a     7.51755
_cell_length_b     7.51755
_cell_length_c     7.51755
_cell_angle_alpha  71.06710
_cell_angle_beta   71.06710
_cell_angle_gamma  71.06710
_cell_volume       368.53646
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.80048 0.80048 0.80048 1.00000
  Y3 Y 0.19952 0.19952 0.19952 1.00000
  Y4 Y 0.84022 0.33652 0.60004 1.00000
  Y5 Y 0.60004 0.84022 0.33652 1.00000
  Y6 Y 0.33652 0.60004 0.84022 1.00000
  Y7 Y 0.15978 0.66348 0.39996 1.00000
  Y8 Y 0.39996 0.15978 0.66348 1.00000
  Y9 Y 0.66348 0.39996 0.15978 1.00000
  Pt1 Pt 0.58796 0.17057 0.95369 1.00000
  Pt2 Pt 0.95369 0.58796 0.17057 1.00000
  Pt3 Pt 0.17057 0.95369 0.58796 1.00000
  Pt4 Pt 0.41204 0.82943 0.04631 1.00000
  Pt5 Pt 0.04631 0.41204 0.82943 1.00000
  Pt6 Pt 0.82943 0.04631 0.41204 1.00000
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