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Li(PmPd)3

Alexandria ALEX

Alex-ID: agm003545345 · Space group: C2/m (#12)

Basic Information

Formula
Li(PmPd)3
Alex-ID
agm003545345
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.68
ų
Cell a
6.8078
Å
Cell b
6.8078
Å
Cell c
7.5654
Å
α angle
93.34
°
β angle
93.34
°
γ angle
110.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PmPd)3
Li
2.00 · 14.3%
Pm
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-71.5921
eV
Raw total energy
-71.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
8.6359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

LiPmPd PmPd

Computed at

2022-03-25 11:30:34.147034

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: agm003545345).

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 agm003545345
data_agm003545345
_cell_length_a     6.80781
_cell_length_b     6.80781
_cell_length_c     7.56542
_cell_angle_alpha  93.33686
_cell_angle_beta   93.33686
_cell_angle_gamma  110.51259
_cell_volume       326.67973
_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 0.71938 0.71938 0.97087 1.00000
  Li2 Li 0.28062 0.28062 0.02913 1.00000
  Pm1 Pm 0.63964 0.63964 0.34649 1.00000
  Pm2 Pm 0.18748 0.81252 0.50000 1.00000
  Pm3 Pm 0.81252 0.18748 0.50000 1.00000
  Pm4 Pm 0.22971 0.77029 0.00000 1.00000
  Pm5 Pm 0.77029 0.22971 0.00000 1.00000
  Pm6 Pm 0.36036 0.36036 0.65351 1.00000
  Pd1 Pd 0.98683 0.98683 0.20624 1.00000
  Pd2 Pd 0.83686 0.56239 0.71353 1.00000
  Pd3 Pd 0.56239 0.83686 0.71353 1.00000
  Pd4 Pd 0.16314 0.43761 0.28647 1.00000
  Pd5 Pd 0.43761 0.16314 0.28647 1.00000
  Pd6 Pd 0.01317 0.01317 0.79376 1.00000
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