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Y5Pt3

Alexandria ALEX

Alex-ID: agm007995368 · Space group: I4/mcm (#140)

Basic Information

Formula
Y5Pt3
Alex-ID
agm007995368
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
392.43
ų
Cell a
8.8123
Å
Cell b
8.8123
Å
Cell c
8.8123
Å
α angle
129.96
°
β angle
129.96
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Pt3
Y
10.00 · 62.5%
Pt
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.9695
eV/atom
Corrected total energy
-116.6710
eV
Raw total energy
-116.6710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1085_spg15

Decomposition

Y5Pt3

Computed at

2024-05-17 07:39:39.741813

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: agm007995368).

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 agm007995368
data_agm007995368
_cell_length_a     8.81235
_cell_length_b     8.81235
_cell_length_c     8.81235
_cell_angle_alpha  129.95750
_cell_angle_beta   129.95750
_cell_angle_gamma  73.47472
_cell_volume       392.43105
_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 0.81332 0.97885 0.50000 1.00000
  Y2 Y 0.02115 0.52115 0.83448 1.00000
  Y3 Y 0.18668 0.02115 0.50000 1.00000
  Y4 Y 0.31332 0.81332 0.83448 1.00000
  Y5 Y 0.47885 0.31332 0.50000 1.00000
  Y6 Y 0.97885 0.47885 0.16552 1.00000
  Y7 Y 0.50000 0.50000 0.00000 1.00000
  Y8 Y 0.68668 0.18668 0.16552 1.00000
  Y9 Y 0.52115 0.68668 0.50000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.63474 0.13474 0.76948 1.00000
  Pt2 Pt 0.75000 0.75000 0.00000 1.00000
  Pt3 Pt 0.36526 0.86526 0.23052 1.00000
  Pt4 Pt 0.13474 0.36526 0.50000 1.00000
  Pt5 Pt 0.86526 0.63474 0.50000 1.00000
  Pt6 Pt 0.25000 0.25000 0.00000 1.00000
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