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LiDy2Pt5

Alexandria ALEX

Alex-ID: agm017486514 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiDy2Pt5
Alex-ID
agm017486514
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.01
ų
Cell a
5.7861
Å
Cell b
5.7861
Å
Cell c
5.7861
Å
α angle
118.98
°
β angle
118.98
°
γ angle
91.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2Pt5
Li
1.00 · 12.5%
Dy
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0057
eV/atom
Corrected total energy
-49.6069
eV
Raw total energy
-49.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

LiDy2Pt5

Computed at

2025-01-04 11:49:59

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: agm017486514).

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 agm017486514
data_agm017486514
_cell_length_a     5.78610
_cell_length_b     5.78610
_cell_length_c     5.78610
_cell_angle_alpha  118.98002
_cell_angle_beta   118.98002
_cell_angle_gamma  91.77593
_cell_volume       139.01492
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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