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LiPmPd

Alexandria ALEX

Alex-ID: agm017106447 · Space group: P2_1/m (#11)

Basic Information

Formula
LiPmPd
Alex-ID
agm017106447
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
385.14
ų
Cell a
7.3950
Å
Cell b
4.0664
Å
Cell c
12.8088
Å
α angle
90.00
°
β angle
90.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPmPd
Li
6.00 · 33.3%
Pm
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.5611
eV/atom
Corrected total energy
-81.2430
eV
Raw total energy
-81.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
9.2561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

LiPmPd

Computed at

2025-03-29 13:24:54

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: agm017106447).

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 agm017106447
data_agm017106447
_cell_length_a     7.39504
_cell_length_b     4.06635
_cell_length_c     12.80881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.72700
_cell_angle_gamma  90.00000
_cell_volume       385.14074
_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 0.98804 0.25000 0.92073 1.00000
  Li2 Li 0.12649 0.25000 0.53834 1.00000
  Li3 Li 0.37150 0.75000 0.19875 1.00000
  Li4 Li 0.87351 0.75000 0.46166 1.00000
  Li5 Li 0.62850 0.25000 0.80125 1.00000
  Li6 Li 0.01196 0.75000 0.07927 1.00000
  Pm1 Pm 0.45544 0.75000 0.62437 1.00000
  Pm2 Pm 0.05165 0.25000 0.28573 1.00000
  Pm3 Pm 0.94835 0.75000 0.71427 1.00000
  Pm4 Pm 0.33739 0.75000 0.91686 1.00000
  Pm5 Pm 0.54456 0.25000 0.37563 1.00000
  Pm6 Pm 0.66261 0.25000 0.08314 1.00000
  Pd1 Pd 0.25403 0.25000 0.08100 1.00000
  Pd2 Pd 0.75504 0.75000 0.24778 1.00000
  Pd3 Pd 0.25206 0.75000 0.41867 1.00000
  Pd4 Pd 0.74597 0.75000 0.91900 1.00000
  Pd5 Pd 0.74794 0.25000 0.58133 1.00000
  Pd6 Pd 0.24496 0.25000 0.75222 1.00000
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