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LiErPd

Alexandria ALEX

Alex-ID: agm070530945 · Space group: I4/mmm (#139)

Basic Information

Formula
LiErPd
Alex-ID
agm070530945
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.56
ų
Cell a
8.0915
Å
Cell b
8.0915
Å
Cell c
8.0915
Å
α angle
151.48
°
β angle
151.48
°
γ angle
40.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErPd
Li
2.00 · 33.3%
Er
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.6115
eV/atom
Corrected total energy
-27.0081
eV
Raw total energy
-27.0081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.6512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

ErPd Li

Computed at

2025-04-14 11:46:55

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: agm070530945).

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 agm070530945
data_agm070530945
_cell_length_a     8.09147
_cell_length_b     8.09147
_cell_length_c     8.09147
_cell_angle_alpha  151.47531
_cell_angle_beta   151.47531
_cell_angle_gamma  40.78003
_cell_volume       120.55581
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.67581 0.67581 0.00000 1.00000
  Er2 Er 0.32419 0.32419 0.00000 1.00000
  Pd1 Pd 0.12903 0.12903 0.00000 1.00000
  Pd2 Pd 0.87097 0.87097 0.00000 1.00000
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