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Y2(AlPt3)3

Alexandria ALEX

Alex-ID: agm026802455 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Y2(AlPt3)3
Alex-ID
agm026802455
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.25
ų
Cell a
7.6924
Å
Cell b
7.6924
Å
Cell c
10.2371
Å
α angle
68.15
°
β angle
68.15
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(AlPt3)3
Y
4.00 · 14.3%
Al
6.00 · 21.4%
Pt
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.0229
eV/atom
Corrected total energy
-186.5502
eV
Raw total energy
-186.5502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
10.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Y8AlPt24 AlPt2 YAl2Pt5

Computed at

2024-09-25 12:08:19.267032

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: agm026802455).

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 agm026802455
data_agm026802455
_cell_length_a     7.69238
_cell_length_b     7.69238
_cell_length_c     10.23710
_cell_angle_alpha  68.14809
_cell_angle_beta   68.14809
_cell_angle_gamma  59.89834
_cell_volume       473.24692
_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 0.75338 0.58579 0.74989 1.00000
  Y2 Y 0.24662 0.41421 0.25011 1.00000
  Y3 Y 0.41421 0.24662 0.75011 1.00000
  Y4 Y 0.58579 0.75338 0.24989 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.82260 0.35344 0.49984 1.00000
  Al4 Al 0.17740 0.64656 0.50016 1.00000
  Al5 Al 0.64656 0.17740 0.00016 1.00000
  Al6 Al 0.35344 0.82260 0.99984 1.00000
  Pt1 Pt 0.08193 0.70346 0.74870 1.00000
  Pt2 Pt 0.91807 0.29654 0.25130 1.00000
  Pt3 Pt 0.29654 0.91807 0.75130 1.00000
  Pt4 Pt 0.70346 0.08193 0.24870 1.00000
  Pt5 Pt 0.35625 0.52797 0.92351 1.00000
  Pt6 Pt 0.64375 0.47203 0.07649 1.00000
  Pt7 Pt 0.47203 0.64375 0.57649 1.00000
  Pt8 Pt 0.52797 0.35625 0.42351 1.00000
  Pt9 Pt 0.86323 0.13677 0.75000 1.00000
  Pt10 Pt 0.13677 0.86323 0.25000 1.00000
  Pt11 Pt 0.02185 0.19048 0.92824 1.00000
  Pt12 Pt 0.97815 0.80952 0.07176 1.00000
  Pt13 Pt 0.80952 0.97815 0.57176 1.00000
  Pt14 Pt 0.19048 0.02185 0.42824 1.00000
  Pt15 Pt 0.14116 0.30534 0.57373 1.00000
  Pt16 Pt 0.85884 0.69466 0.42627 1.00000
  Pt17 Pt 0.69466 0.85884 0.92627 1.00000
  Pt18 Pt 0.30534 0.14116 0.07373 1.00000
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