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Li(ScPd4)2

Alexandria ALEX

Alex-ID: agm005990976 · Space group: Immm (#71)

Basic Information

Formula
Li(ScPd4)2
Alex-ID
agm005990976
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.64
ų
Cell a
4.4550
Å
Cell b
6.0026
Å
Cell c
7.5896
Å
α angle
113.29
°
β angle
107.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ScPd4)2
Li
1.00 · 9.1%
Sc
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.5708
eV/atom
Corrected total energy
-62.3981
eV
Raw total energy
-62.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1672_spg71

Decomposition

Li3Pd5 LiPd3 ScPd3

Computed at

2023-10-20 17:30:17

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: agm005990976).

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 agm005990976
data_agm005990976
_cell_length_a     4.45496
_cell_length_b     6.00261
_cell_length_c     7.58962
_cell_angle_alpha  113.29469
_cell_angle_beta   107.06704
_cell_angle_gamma  90.00000
_cell_volume       176.63955
_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 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.19553 0.69552 0.39107 1.00000
  Sc2 Sc 0.80446 0.30448 0.60893 1.00000
  Pd1 Pd 0.63297 0.86229 0.26594 1.00000
  Pd2 Pd 0.36706 0.59639 0.73411 1.00000
  Pd3 Pd 0.17370 0.17372 0.34741 1.00000
  Pd4 Pd 0.99999 0.27103 0.99997 1.00000
  Pd5 Pd 0.82630 0.82628 0.65259 1.00000
  Pd6 Pd 0.63294 0.40361 0.26588 1.00000
  Pd7 Pd 0.36703 0.13771 0.73406 1.00000
  Pd8 Pd 0.00001 0.72897 0.00003 1.00000
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