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Sr3(Li2Pd)2

Alexandria ALEX

Alex-ID: agm005659006 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Li2Pd)2
Alex-ID
agm005659006
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.70
ų
Cell a
4.3220
Å
Cell b
7.1630
Å
Cell c
9.4274
Å
α angle
61.70
°
β angle
76.75
°
γ angle
72.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Li2Pd)2
Sr
3.00 · 33.3%
Li
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-25.5780
eV
Raw total energy
-25.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.6529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_43_spg12

Decomposition

SrLi2Pd Sr5Pd2 Li

Computed at

2023-06-27 09:47:46.998732

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: agm005659006).

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 agm005659006
data_agm005659006
_cell_length_a     4.32195
_cell_length_b     7.16304
_cell_length_c     9.42743
_cell_angle_alpha  61.69792
_cell_angle_beta   76.74869
_cell_angle_gamma  72.44113
_cell_volume       243.70125
_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 0.62398 0.14894 0.60311 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.37602 0.85106 0.39689 1.00000
  Li1 Li 0.30850 0.36990 0.01310 1.00000
  Li2 Li 0.85881 0.56251 0.71988 1.00000
  Li3 Li 0.14119 0.43749 0.28012 1.00000
  Li4 Li 0.69150 0.63010 0.98690 1.00000
  Pd1 Pd 0.77115 0.22728 0.23041 1.00000
  Pd2 Pd 0.22885 0.77272 0.76959 1.00000
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