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LiPrSiPt2

Alexandria ALEX

Alex-ID: agm005017778 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPrSiPt2
Alex-ID
agm005017778
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.01
ų
Cell a
4.1756
Å
Cell b
4.1756
Å
Cell c
6.0472
Å
α angle
110.20
°
β angle
110.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrSiPt2
Li
1.00 · 20.0%
Pr
1.00 · 20.0%
Si
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.9223
eV/atom
Corrected total energy
-28.9084
eV
Raw total energy
-28.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Li4SiPt3 PrSiPt LiPr2Si3Pt4 PrPt

Computed at

2022-07-04 13:13:07.225901

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: agm005017778).

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 agm005017778
data_agm005017778
_cell_length_a     4.17557
_cell_length_b     4.17557
_cell_length_c     6.04718
_cell_angle_alpha  110.19700
_cell_angle_beta   110.19700
_cell_angle_gamma  90.00000
_cell_volume       92.01302
_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 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.62896 0.62896 0.25791 1.00000
  Pt2 Pt 0.37104 0.37104 0.74209 1.00000
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