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Li7NdPd4

Alexandria ALEX

Alex-ID: agm003667573 · Space group: C2/m (#12)

Basic Information

Formula
Li7NdPd4
Alex-ID
agm003667573
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.29
ų
Cell a
4.9767
Å
Cell b
8.6188
Å
Cell c
5.6303
Å
α angle
77.47
°
β angle
63.77
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7NdPd4
Li
7.00 · 58.3%
Nd
1.00 · 8.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-0.2289
eV/atom
Corrected total energy
-41.6868
eV
Raw total energy
-41.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
4.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Li15Pd4 NdPd Li2Pd

Computed at

2022-04-20 10:21:06.585175

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: agm003667573).

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 agm003667573
data_agm003667573
_cell_length_a     4.97673
_cell_length_b     8.61878
_cell_length_c     5.63035
_cell_angle_alpha  77.47413
_cell_angle_beta   63.77125
_cell_angle_gamma  73.21899
_cell_volume       206.28900
_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 0.81545 0.77666 0.59244 1.00000
  Li2 Li 0.18455 0.22334 0.40756 1.00000
  Li3 Li 0.12346 0.56950 0.18358 1.00000
  Li4 Li 0.87654 0.43050 0.81642 1.00000
  Li5 Li 0.35892 0.62024 0.66192 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Li7 Li 0.64108 0.37976 0.33808 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.68870 0.08348 0.53913 1.00000
  Pd2 Pd 0.31130 0.91652 0.46087 1.00000
  Pd3 Pd 0.60521 0.69002 0.09955 1.00000
  Pd4 Pd 0.39479 0.30998 0.90045 1.00000
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