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LiErPd4

Alexandria ALEX

Alex-ID: agm005874577 · Space group: C2/m (#12)

Basic Information

Formula
LiErPd4
Alex-ID
agm005874577
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.37
ų
Cell a
3.9564
Å
Cell b
5.0071
Å
Cell c
6.3780
Å
α angle
104.91
°
β angle
71.93
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiErPd4
Li
1.00 · 16.7%
Er
1.00 · 16.7%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-0.5949
eV/atom
Corrected total energy
-30.8172
eV
Raw total energy
-30.8172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
1.8450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2758_spg2

Decomposition

ErPd3 LiPd

Computed at

2023-07-29 02:42:34.573686

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: agm005874577).

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 agm005874577
data_agm005874577
_cell_length_a     3.95640
_cell_length_b     5.00713
_cell_length_c     6.37796
_cell_angle_alpha  104.90579
_cell_angle_beta   71.93105
_cell_angle_gamma  66.72928
_cell_volume       99.36713
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.83169 0.49942 0.83719 1.00000
  Pd2 Pd 0.34592 0.99321 0.31495 1.00000
  Pd3 Pd 0.16831 0.50058 0.16281 1.00000
  Pd4 Pd 0.65408 0.00679 0.68505 1.00000
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