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Li3Sc3PdO8

Alexandria ALEX

Alex-ID: agm004683067 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Sc3PdO8
Alex-ID
agm004683067
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.16
ų
Cell a
6.2125
Å
Cell b
6.2123
Å
Cell c
6.1067
Å
α angle
120.59
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sc3PdO8
Li
3.00 · 20.0%
Sc
3.00 · 20.0%
Pd
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-2.8192
eV/atom
Corrected total energy
-111.8831
eV
Raw total energy
-106.2648
eV

Electronic Structure

Indirect band gap
1.6361
eV
Direct band gap
1.6499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

LiScO2 Li2PdO3 Sc2O3

Computed at

2023-02-08 18:20:15.247231

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: agm004683067).

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 agm004683067
data_agm004683067
_cell_length_a     6.21253
_cell_length_b     6.21227
_cell_length_c     6.10667
_cell_angle_alpha  120.58575
_cell_angle_beta   90.00109
_cell_angle_gamma  120.00103
_cell_volume       165.15607
_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 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25880 0.51760 0.27651 1.00000
  O2 O 0.74120 0.48240 0.72349 1.00000
  O3 O 0.76432 0.52865 0.27331 1.00000
  O4 O 0.23568 0.47135 0.72669 1.00000
  O5 O 0.76432 0.00888 0.27332 1.00000
  O6 O 0.23568 0.99112 0.72668 1.00000
  O7 O 0.24455 0.00888 0.27332 1.00000
  O8 O 0.75545 0.99112 0.72668 1.00000
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