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YCu3Pt2

Alexandria ALEX

Alex-ID: agm035176208 · Space group: Imm2 (#44)

Basic Information

Formula
YCu3Pt2
Alex-ID
agm035176208
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
97.32
ų
Cell a
5.1633
Å
Cell b
5.1633
Å
Cell c
5.1633
Å
α angle
123.46
°
β angle
115.81
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu3Pt2
Y
1.00 · 16.7%
Cu
3.00 · 50.0%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.5149
eV/atom
Corrected total energy
-34.2083
eV
Raw total energy
-34.2083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0663
eV
DOS at Fermi level
0.9111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

YPt2 Cu

Computed at

2025-04-13 15:48:34

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: agm035176208).

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 agm035176208
data_agm035176208
_cell_length_a     5.16329
_cell_length_b     5.16329
_cell_length_c     5.16329
_cell_angle_alpha  123.46135
_cell_angle_beta   115.80923
_cell_angle_gamma  90.75917
_cell_volume       97.32394
_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 0.99458 0.99458 0.00000 1.00000
  Cu1 Cu 0.38419 0.13391 0.74972 1.00000
  Cu2 Cu 0.38419 0.63448 0.25028 1.00000
  Cu3 Cu 0.72185 0.22185 0.50000 1.00000
  Pt1 Pt 0.38478 0.63260 0.75218 1.00000
  Pt2 Pt 0.88042 0.63260 0.24782 1.00000
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