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Sr7Li2Pd3

Alexandria ALEX

Alex-ID: agm101377232 · Space group: P1 (#1)

Basic Information

Formula
Sr7Li2Pd3
Alex-ID
agm101377232
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.05
ų
Cell a
6.5501
Å
Cell b
7.2183
Å
Cell c
10.8785
Å
α angle
89.54
°
β angle
110.39
°
γ angle
117.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Li2Pd3
Sr
7.00 · 58.3%
Li
2.00 · 16.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-34.6451
eV
Raw total energy
-34.6451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
7.4304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

SrLi2Pd Sr5Pd2 Li

Computed at

2025-05-16 21:32:02

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: agm101377232).

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 agm101377232
data_agm101377232
_cell_length_a     6.55011
_cell_length_b     7.21835
_cell_length_c     10.87848
_cell_angle_alpha  89.54358
_cell_angle_beta   110.38823
_cell_angle_gamma  117.34514
_cell_volume       421.04617
_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 0.78503 0.11209 0.57963 1.00000
  Sr2 Sr 0.69855 0.63436 0.34616 1.00000
  Sr3 Sr 0.98397 0.27553 0.28047 1.00000
  Sr4 Sr 0.23411 0.91382 0.18588 1.00000
  Sr5 Sr 0.50128 0.50718 0.66607 1.00000
  Sr6 Sr 0.00667 0.38864 0.93826 1.00000
  Sr7 Sr 0.25970 0.88201 0.73005 1.00000
  Li1 Li 0.45152 0.27399 0.99332 1.00000
  Li2 Li 0.64500 0.78770 0.99785 1.00000
  Pd1 Pd 0.93880 0.94995 0.86650 1.00000
  Pd2 Pd 0.21202 0.06047 0.47220 1.00000
  Pd3 Pd 0.28334 0.71427 0.44360 1.00000
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