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LiY2CuPt2

Alexandria ALEX

Alex-ID: agm004754841 · Space group: Ibam (#72)

Basic Information

Formula
LiY2CuPt2
Alex-ID
agm004754841
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
234.07
ų
Cell a
5.7133
Å
Cell b
5.7430
Å
Cell c
8.2034
Å
α angle
110.49
°
β angle
110.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2CuPt2
Li
2.00 · 16.7%
Y
4.00 · 33.3%
Cu
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.8310
eV/atom
Corrected total energy
-72.3241
eV
Raw total energy
-72.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_34_spg72

Decomposition

LiYPt LiCu2 YPt

Computed at

2022-07-11 08:16:17.865984

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: agm004754841).

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 agm004754841
data_agm004754841
_cell_length_a     5.71327
_cell_length_b     5.74299
_cell_length_c     8.20343
_cell_angle_alpha  110.48949
_cell_angle_beta   110.37876
_cell_angle_gamma  90.00000
_cell_volume       234.06742
_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
  Li1 Li 0.00000 0.75000 0.00000 1.00000
  Li2 Li 0.00000 0.25000 0.00000 1.00000
  Y1 Y 0.42059 0.16986 0.33973 1.00000
  Y2 Y 0.57941 0.83014 0.66027 1.00000
  Y3 Y 0.08086 0.33014 0.66027 1.00000
  Y4 Y 0.91914 0.66986 0.33973 1.00000
  Cu1 Cu 0.50000 0.75000 0.00000 1.00000
  Cu2 Cu 0.50000 0.25000 0.00000 1.00000
  Pt1 Pt 0.87420 0.12391 0.24781 1.00000
  Pt2 Pt 0.37361 0.62391 0.24781 1.00000
  Pt3 Pt 0.62639 0.37609 0.75219 1.00000
  Pt4 Pt 0.12580 0.87609 0.75219 1.00000
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