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Li3Er3PdO8

Alexandria ALEX

Alex-ID: agm004683087 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Er3PdO8
Alex-ID
agm004683087
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.09
ų
Cell a
6.5640
Å
Cell b
6.5634
Å
Cell c
6.2435
Å
α angle
121.72
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er3PdO8
Li
3.00 · 20.0%
Er
3.00 · 20.0%
Pd
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-2.7854
eV/atom
Corrected total energy
-106.0694
eV
Raw total energy
-100.4511
eV

Electronic Structure

Indirect band gap
1.4941
eV
Direct band gap
1.4945
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

LiErO2 Li2PdO3 Er2O3

Computed at

2023-02-08 17:57:13.386631

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: agm004683087).

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 agm004683087
data_agm004683087
_cell_length_a     6.56397
_cell_length_b     6.56335
_cell_length_c     6.24345
_cell_angle_alpha  121.72107
_cell_angle_beta   89.99994
_cell_angle_gamma  120.00392
_cell_volume       185.08600
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25671 0.51342 0.27021 1.00000
  O2 O 0.74329 0.48658 0.72979 1.00000
  O3 O 0.77012 0.54024 0.26978 1.00000
  O4 O 0.22988 0.45976 0.73022 1.00000
  O5 O 0.77012 0.99957 0.26979 1.00000
  O6 O 0.22988 0.00043 0.73021 1.00000
  O7 O 0.22946 0.99957 0.26978 1.00000
  O8 O 0.77054 0.00043 0.73022 1.00000
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