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Y8CuPt2

Alexandria ALEX

Alex-ID: agm006010798 · Space group: Cm (#8)

Basic Information

Formula
Y8CuPt2
Alex-ID
agm006010798
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.53
ų
Cell a
5.9955
Å
Cell b
7.6419
Å
Cell c
7.6419
Å
α angle
112.47
°
β angle
99.64
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8CuPt2
Y
8.00 · 72.7%
Pt
2.00 · 18.2%
Cu
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.3865
eV/atom
Corrected total energy
-72.2924
eV
Raw total energy
-72.2924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3190
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Y3Pt YCu Y

Computed at

2023-10-13 05:57:29.928438

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: agm006010798).

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 agm006010798
data_agm006010798
_cell_length_a     5.99550
_cell_length_b     7.64191
_cell_length_c     7.64190
_cell_angle_alpha  112.46743
_cell_angle_beta   99.63691
_cell_angle_gamma  99.63691
_cell_volume       308.52902
_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 0.58539 0.34058 0.08105 1.00000
  Y2 Y 0.58539 0.08105 0.34058 1.00000
  Y3 Y 0.17215 0.36669 0.36669 1.00000
  Y4 Y 0.98765 0.22149 0.77765 1.00000
  Y5 Y 0.98765 0.77765 0.22149 1.00000
  Y6 Y 0.80425 0.64162 0.64162 1.00000
  Y7 Y 0.37282 0.92629 0.66522 1.00000
  Y8 Y 0.37282 0.66522 0.92629 1.00000
  Pt1 Pt 0.48637 0.69157 0.31758 1.00000
  Pt2 Pt 0.48637 0.31758 0.69157 1.00000
  Cu1 Cu 0.15881 0.00419 0.00419 1.00000
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