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Li3Er2PdO6

Alexandria ALEX

Alex-ID: agm004625035 · Space group: C2/m (#12)

Basic Information

Formula
Li3Er2PdO6
Alex-ID
agm004625035
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.41
ų
Cell a
5.6130
Å
Cell b
5.6130
Å
Cell c
5.3391
Å
α angle
98.95
°
β angle
98.95
°
γ angle
120.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er2PdO6
Li
3.00 · 25.0%
Er
2.00 · 16.7%
Pd
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-2.5707
eV/atom
Corrected total energy
-80.6581
eV
Raw total energy
-76.4444
eV

Electronic Structure

Indirect band gap
0.0782
eV
Direct band gap
0.2043
eV
DOS at Fermi level
1.1638
Total magnetisation
1.0253
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li2PdO2 LiErO2 Li2PdO3 Er2O3

Computed at

2022-06-27 18:39:07.569740

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: agm004625035).

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 agm004625035
data_agm004625035
_cell_length_a     5.61302
_cell_length_b     5.61302
_cell_length_c     5.33908
_cell_angle_alpha  98.94956
_cell_angle_beta   98.94956
_cell_angle_gamma  120.63376
_cell_volume       137.41022
_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 0.14511 0.85489 0.50000 1.00000
  Li2 Li 0.85489 0.14511 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.32980 0.67020 0.00000 1.00000
  Er2 Er 0.67020 0.32980 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92054 0.59033 0.75087 1.00000
  O2 O 0.75957 0.75957 0.23131 1.00000
  O3 O 0.07946 0.40967 0.24913 1.00000
  O4 O 0.59033 0.92054 0.75087 1.00000
  O5 O 0.24043 0.24043 0.76869 1.00000
  O6 O 0.40967 0.07946 0.24913 1.00000
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