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Li2Sb3Pd7

Alexandria ALEX

Alex-ID: agm003350893 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Sb3Pd7
Alex-ID
agm003350893
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.47
ų
Cell a
4.2765
Å
Cell b
4.2440
Å
Cell c
12.0606
Å
α angle
100.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sb3Pd7
Li
2.00 · 16.7%
Sb
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-56.9717
eV
Raw total energy
-56.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

LiSbPd2 Sb3Pd8 Li(SbPd3)2

Computed at

2022-02-02 23:08:29.856419

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: agm003350893).

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 agm003350893
data_agm003350893
_cell_length_a     4.27646
_cell_length_b     4.24396
_cell_length_c     12.06060
_cell_angle_alpha  100.13356
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.47499
_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 0.00000 0.84806 0.69612 1.00000
  Li2 Li 0.00000 0.15194 0.30388 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.65507 0.31013 1.00000
  Sb3 Sb 0.50000 0.34493 0.68987 1.00000
  Pd1 Pd 0.00000 0.41938 0.83876 1.00000
  Pd2 Pd 0.00000 0.71631 0.43262 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.00000 0.58062 0.16124 1.00000
  Pd5 Pd 0.50000 0.08260 0.16520 1.00000
  Pd6 Pd 0.50000 0.91740 0.83480 1.00000
  Pd7 Pd 0.00000 0.28369 0.56738 1.00000
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