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Li4SbPd7

Alexandria ALEX

Alex-ID: agm003667546 · Space group: C2/m (#12)

Basic Information

Formula
Li4SbPd7
Alex-ID
agm003667546
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.28
ų
Cell a
4.9132
Å
Cell b
8.3210
Å
Cell c
5.6879
Å
α angle
77.42
°
β angle
64.41
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4SbPd7
Li
4.00 · 33.3%
Sb
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2943
eV/atom
Formation energy
-0.2053
eV/atom
Corrected total energy
-50.5913
eV
Raw total energy
-50.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Li2SbPd5 LiPd

Computed at

2022-04-20 10:01:16.116765

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: agm003667546).

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 agm003667546
data_agm003667546
_cell_length_a     4.91317
_cell_length_b     8.32102
_cell_length_c     5.68791
_cell_angle_alpha  77.41922
_cell_angle_beta   64.41208
_cell_angle_gamma  72.82890
_cell_volume       199.27869
_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 0.58051 0.23806 0.60093 1.00000
  Li2 Li 0.41949 0.76194 0.39907 1.00000
  Li3 Li 0.73213 0.68555 0.85019 1.00000
  Li4 Li 0.26787 0.31445 0.14981 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78633 0.93072 0.49663 1.00000
  Pd2 Pd 0.21367 0.06928 0.50337 1.00000
  Pd3 Pd 0.04396 0.62803 0.28404 1.00000
  Pd4 Pd 0.95604 0.37197 0.71596 1.00000
  Pd5 Pd 0.34838 0.53414 0.76909 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65162 0.46586 0.23091 1.00000
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