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Sr2Li2Pd3

Alexandria ALEX

Alex-ID: agm005559554 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Li2Pd3
Alex-ID
agm005559554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.90
ų
Cell a
4.8540
Å
Cell b
7.1789
Å
Cell c
5.2296
Å
α angle
81.67
°
β angle
62.35
°
γ angle
70.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li2Pd3
Sr
2.00 · 28.6%
Li
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.4039
eV/atom
Corrected total energy
-25.6125
eV
Raw total energy
-25.6125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0945
eV
DOS at Fermi level
2.3784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_399_spg12

Decomposition

Sr3LiPd3 SrLiPd2 Li2Pd

Computed at

2023-06-09 07:42:32.432519

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: agm005559554).

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 agm005559554
data_agm005559554
_cell_length_a     4.85403
_cell_length_b     7.17888
_cell_length_c     5.22961
_cell_angle_alpha  81.67411
_cell_angle_beta   62.34855
_cell_angle_gamma  70.24022
_cell_volume       151.89968
_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
  Sr1 Sr 0.57756 0.17707 0.66782 1.00000
  Sr2 Sr 0.42244 0.82293 0.33218 1.00000
  Li1 Li 0.79361 0.37846 0.03432 1.00000
  Li2 Li 0.20639 0.62154 0.96568 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.82862 0.66661 0.67615 1.00000
  Pd3 Pd 0.17138 0.33339 0.32385 1.00000
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