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Y3Al8Pt3

Alexandria ALEX

Alex-ID: agm005685644 · Space group: C2/m (#12)

Basic Information

Formula
Y3Al8Pt3
Alex-ID
agm005685644
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.65
ų
Cell a
4.3788
Å
Cell b
8.1477
Å
Cell c
8.1993
Å
α angle
69.25
°
β angle
74.51
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Al8Pt3
Y
3.00 · 21.4%
Al
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.8539
eV/atom
Corrected total energy
-79.5729
eV
Raw total energy
-79.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

YAl2Pt Y4(Al8Pt3)3 YAl2

Computed at

2023-06-29 09:21:05.280187

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: agm005685644).

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 agm005685644
data_agm005685644
_cell_length_a     4.37875
_cell_length_b     8.14765
_cell_length_c     8.19928
_cell_angle_alpha  69.25088
_cell_angle_beta   74.51296
_cell_angle_gamma  74.41234
_cell_volume       258.64986
_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 0.28696 0.71901 0.70706 1.00000
  Y2 Y 0.71304 0.28099 0.29294 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13529 0.15519 0.57424 1.00000
  Al2 Al 0.86471 0.84481 0.42576 1.00000
  Al3 Al 0.84859 0.43530 0.86753 1.00000
  Al4 Al 0.15141 0.56470 0.13247 1.00000
  Al5 Al 0.50459 0.66338 0.32743 1.00000
  Al6 Al 0.49541 0.33662 0.67257 1.00000
  Al7 Al 0.34802 0.02108 0.28288 1.00000
  Al8 Al 0.65198 0.97892 0.71712 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.64703 0.71061 0.99534 1.00000
  Pt3 Pt 0.35297 0.28939 0.00466 1.00000
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