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Li3ScPd2

Alexandria ALEX

Alex-ID: agm005808746 · Space group: C2/m (#12)

Basic Information

Formula
Li3ScPd2
Alex-ID
agm005808746
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.07
ų
Cell a
3.6929
Å
Cell b
7.6281
Å
Cell c
7.7906
Å
α angle
67.44
°
β angle
76.29
°
γ angle
75.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ScPd2
Li
6.00 · 50.0%
Sc
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4693
eV/atom
Corrected total energy
-50.5494
eV
Raw total energy
-50.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
6.0681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

LiSc3Pd4 Li15Pd4 Li

Computed at

2023-08-22 10:07:29.139348

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: agm005808746).

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 agm005808746
data_agm005808746
_cell_length_a     3.69289
_cell_length_b     7.62812
_cell_length_c     7.79057
_cell_angle_alpha  67.43655
_cell_angle_beta   76.28985
_cell_angle_gamma  75.99199
_cell_volume       194.07280
_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 0.74605 0.12145 0.38644 1.00000
  Li2 Li 0.08724 0.27622 0.54930 1.00000
  Li3 Li 0.40995 0.47379 0.70630 1.00000
  Li4 Li 0.59005 0.52621 0.29370 1.00000
  Li5 Li 0.91276 0.72378 0.45070 1.00000
  Li6 Li 0.25395 0.87855 0.61356 1.00000
  Sc1 Sc 0.10089 0.78475 0.01347 1.00000
  Sc2 Sc 0.89911 0.21525 0.98653 1.00000
  Pd1 Pd 0.57842 0.05268 0.79047 1.00000
  Pd2 Pd 0.42158 0.94732 0.20953 1.00000
  Pd3 Pd 0.23891 0.37560 0.14658 1.00000
  Pd4 Pd 0.76109 0.62440 0.85342 1.00000
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