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LiDy(SiPt2)2

Alexandria ALEX

Alex-ID: agm004789474 · Space group: R-3m (#166)

Basic Information

Formula
LiDy(SiPt2)2
Alex-ID
agm004789474
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.54
ų
Cell a
4.1568
Å
Cell b
4.1568
Å
Cell c
8.8547
Å
α angle
76.42
°
β angle
76.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy(SiPt2)2
Li
1.00 · 12.5%
Dy
1.00 · 12.5%
Si
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.8853
eV/atom
Corrected total energy
-48.7983
eV
Raw total energy
-48.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Dy3Si2Pt7 DySiPt3 Li4SiPt3 Li4Si6Pt7

Computed at

2022-07-17 01:12:03.068260

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: agm004789474).

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 agm004789474
data_agm004789474
_cell_length_a     4.15675
_cell_length_b     4.15675
_cell_length_c     8.85465
_cell_angle_alpha  76.42481
_cell_angle_beta   76.42481
_cell_angle_gamma  60.00000
_cell_volume       127.53887
_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 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.76122 0.76122 0.71634 1.00000
  Si2 Si 0.23878 0.23878 0.28366 1.00000
  Pt1 Pt 0.40467 0.40467 0.78598 1.00000
  Pt2 Pt 0.86487 0.86487 0.40540 1.00000
  Pt3 Pt 0.13513 0.13513 0.59460 1.00000
  Pt4 Pt 0.59533 0.59533 0.21402 1.00000
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