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Y5Pt

Alexandria ALEX

Alex-ID: agm003198567 · Space group: C2/m (#12)

Basic Information

Formula
Y5Pt
Alex-ID
agm003198567
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.17
ų
Cell a
3.6747
Å
Cell b
6.3473
Å
Cell c
8.3386
Å
α angle
69.43
°
β angle
90.00
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Pt
Pt
1.00 · 16.7%
Y
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-40.7302
eV
Raw total energy
-40.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6805
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

Y3Pt Y

Computed at

2021-12-03 05:46:33.292141

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: agm003198567).

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 agm003198567
data_agm003198567
_cell_length_a     3.67468
_cell_length_b     6.34732
_cell_length_c     8.33864
_cell_angle_alpha  69.43077
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82610
_cell_volume       173.17257
_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
  Pt1 Pt 0.02769 0.05538 0.94457 1.00000
  Y1 Y 0.39422 0.78845 0.81455 1.00000
  Y2 Y 0.69540 0.39079 0.64981 1.00000
  Y3 Y 0.02784 0.05568 0.44446 1.00000
  Y4 Y 0.36023 0.72046 0.23907 1.00000
  Y5 Y 0.66128 0.32257 0.07421 1.00000
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