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LiYPt

Alexandria ALEX

Alex-ID: agm017237853 · Space group: P2_1/m (#11)

Basic Information

Formula
LiYPt
Alex-ID
agm017237853
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
359.54
ų
Cell a
7.2004
Å
Cell b
3.9636
Å
Cell c
12.5988
Å
α angle
90.00
°
β angle
90.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYPt
Li
6.00 · 33.3%
Y
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8650
eV/atom
Corrected total energy
-102.3587
eV
Raw total energy
-102.3587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
6.2111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

LiYPt

Computed at

2025-03-29 13:27:18

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: agm017237853).

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 agm017237853
data_agm017237853
_cell_length_a     7.20044
_cell_length_b     3.96357
_cell_length_c     12.59881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.60568
_cell_angle_gamma  90.00000
_cell_volume       359.54297
_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 0.49021 0.25000 0.91995 1.00000
  Li2 Li 0.62340 0.25000 0.53862 1.00000
  Li3 Li 0.87761 0.75000 0.20022 1.00000
  Li4 Li 0.37660 0.75000 0.46138 1.00000
  Li5 Li 0.12239 0.25000 0.79978 1.00000
  Li6 Li 0.50979 0.75000 0.08005 1.00000
  Y1 Y 0.94972 0.75000 0.62218 1.00000
  Y2 Y 0.55816 0.25000 0.28405 1.00000
  Y3 Y 0.44184 0.75000 0.71595 1.00000
  Y4 Y 0.84022 0.75000 0.91666 1.00000
  Y5 Y 0.05028 0.25000 0.37782 1.00000
  Y6 Y 0.15978 0.25000 0.08334 1.00000
  Pt1 Pt 0.75560 0.25000 0.07924 1.00000
  Pt2 Pt 0.25883 0.75000 0.24858 1.00000
  Pt3 Pt 0.75635 0.75000 0.41513 1.00000
  Pt4 Pt 0.24440 0.75000 0.92076 1.00000
  Pt5 Pt 0.24365 0.25000 0.58487 1.00000
  Pt6 Pt 0.74117 0.25000 0.75142 1.00000
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