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Li2SmPd3

Alexandria ALEX

Alex-ID: agm040774347 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2SmPd3
Alex-ID
agm040774347
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
207.85
ų
Cell a
4.3565
Å
Cell b
4.3565
Å
Cell c
12.6458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmPd3
Li
4.00 · 33.3%
Sm
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.5683
eV/atom
Corrected total energy
-55.0789
eV
Raw total energy
-55.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1172
eV
DOS at Fermi level
3.6194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

LiSm2Pd5 Sm3Pd5 Li2Pd

Computed at

2025-04-14 02:32:19

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: agm040774347).

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 agm040774347
data_agm040774347
_cell_length_a     4.35653
_cell_length_b     4.35653
_cell_length_c     12.64578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.85406
_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
  Li2 Li 0.33333 0.66667 0.63272 1.00000
  Li3 Li 0.66667 0.33333 0.36728 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.33333 0.66667 0.18568 1.00000
  Sm2 Sm 0.66667 0.33333 0.81432 1.00000
  Pd1 Pd 0.33333 0.66667 0.94282 1.00000
  Pd2 Pd 0.66667 0.33333 0.57320 1.00000
  Pd3 Pd 0.00000 0.00000 0.30401 1.00000
  Pd4 Pd 0.00000 0.00000 0.69599 1.00000
  Pd5 Pd 0.33333 0.66667 0.42680 1.00000
  Pd6 Pd 0.66667 0.33333 0.05718 1.00000
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