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LiPrSnPd2

Alexandria ALEX

Alex-ID: agm048582007 · Space group: I-4m2 (#119)

Basic Information

Formula
LiPrSnPd2
Alex-ID
agm048582007
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
104.53
ų
Cell a
6.9328
Å
Cell b
6.9328
Å
Cell c
6.9328
Å
α angle
145.85
°
β angle
145.85
°
γ angle
49.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrSnPd2
Li
1.00 · 20.0%
Pr
1.00 · 20.0%
Sn
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.6962
eV/atom
Corrected total energy
-24.5672
eV
Raw total energy
-24.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

PrSnPd LiPrSnPd Li2SnPd Pr8SnPd24

Computed at

2025-04-16 16:03:30

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: agm048582007).

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 agm048582007
data_agm048582007
_cell_length_a     6.93280
_cell_length_b     6.93280
_cell_length_c     6.93280
_cell_angle_alpha  145.85090
_cell_angle_beta   145.85090
_cell_angle_gamma  49.06827
_cell_volume       104.53195
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.85741 0.35741 0.50000 1.00000
  Pd2 Pd 0.64259 0.14259 0.50000 1.00000
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