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Sr2Li2Pd15

Alexandria ALEX

Alex-ID: agm003302736 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Li2Pd15
Alex-ID
agm003302736
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.80
ų
Cell a
7.0087
Å
Cell b
7.0087
Å
Cell c
7.0087
Å
α angle
82.82
°
β angle
82.82
°
γ angle
82.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li2Pd15
Sr
2.00 · 10.5%
Li
2.00 · 10.5%
Pd
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.3269
eV/atom
Corrected total energy
-91.3106
eV
Raw total energy
-91.3106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

LiPd7 Sr2Pd7 LiPd3

Computed at

2022-01-18 16:47:53.206814

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: agm003302736).

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 agm003302736
data_agm003302736
_cell_length_a     7.00868
_cell_length_b     7.00868
_cell_length_c     7.00868
_cell_angle_alpha  82.82126
_cell_angle_beta   82.82126
_cell_angle_gamma  82.82126
_cell_volume       336.80391
_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 0.34327 0.34327 0.34327 1.00000
  Sr2 Sr 0.65673 0.65673 0.65673 1.00000
  Li1 Li 0.09604 0.09604 0.09604 1.00000
  Li2 Li 0.90396 0.90396 0.90396 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69814 0.30186 1.00000
  Pd5 Pd 0.69814 0.30186 0.00000 1.00000
  Pd6 Pd 0.30186 0.00000 0.69814 1.00000
  Pd7 Pd 0.30186 0.69814 0.00000 1.00000
  Pd8 Pd 0.69814 0.00000 0.30186 1.00000
  Pd9 Pd 0.00000 0.30186 0.69814 1.00000
  Pd10 Pd 0.15593 0.65684 0.65684 1.00000
  Pd11 Pd 0.65684 0.65684 0.15593 1.00000
  Pd12 Pd 0.65684 0.15593 0.65684 1.00000
  Pd13 Pd 0.84407 0.34316 0.34316 1.00000
  Pd14 Pd 0.34316 0.34316 0.84407 1.00000
  Pd15 Pd 0.34316 0.84407 0.34316 1.00000
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