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Y4Ni2Pt

Alexandria ALEX

Alex-ID: agm096135440 · Space group: P2/m (#10)

Basic Information

Formula
Y4Ni2Pt
Alex-ID
agm096135440
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.79
ų
Cell a
5.6898
Å
Cell b
4.2232
Å
Cell c
7.2327
Å
α angle
90.00
°
β angle
90.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Ni2Pt
Y
4.00 · 57.1%
Ni
2.00 · 28.6%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.4774
eV/atom
Corrected total energy
-46.8499
eV
Raw total energy
-46.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
4.5766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Y2Pt YNi

Computed at

2025-04-11 09:44:54

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: agm096135440).

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 agm096135440
data_agm096135440
_cell_length_a     5.68984
_cell_length_b     4.22322
_cell_length_c     7.23266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.65076
_cell_angle_gamma  90.00000
_cell_volume       173.78546
_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 0.75675 0.50000 0.82382 1.00000
  Y2 Y 0.76174 0.00000 0.34017 1.00000
  Y3 Y 0.23839 0.00000 0.65950 1.00000
  Y4 Y 0.24331 0.50000 0.17653 1.00000
  Ni1 Ni 0.00021 0.00000 0.99996 1.00000
  Ni2 Ni 0.99980 0.50000 0.50005 1.00000
  Pt1 Pt 0.49981 0.00000 0.99997 1.00000
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