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La5Ni2Pd5

Alexandria ALEX

Alex-ID: agm005666426 · Space group: C2/m (#12)

Basic Information

Formula
La5Ni2Pd5
Alex-ID
agm005666426
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.18
ų
Cell a
4.0682
Å
Cell b
8.0756
Å
Cell c
9.0523
Å
α angle
89.13
°
β angle
77.01
°
γ angle
75.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ni2Pd5
La
5.00 · 41.7%
Ni
2.00 · 16.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.6777
eV/atom
Corrected total energy
-70.3018
eV
Raw total energy
-70.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

La3Pd5 La3Ni4 LaPd

Computed at

2023-06-19 05:05:04.157957

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: agm005666426).

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 agm005666426
data_agm005666426
_cell_length_a     4.06824
_cell_length_b     8.07561
_cell_length_c     9.05231
_cell_angle_alpha  89.13442
_cell_angle_beta   77.01443
_cell_angle_gamma  75.41081
_cell_volume       280.17899
_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
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.69102 0.70389 0.91407 1.00000
  La3 La 0.38013 0.91928 0.32045 1.00000
  La4 La 0.61987 0.08072 0.67955 1.00000
  La5 La 0.30898 0.29611 0.08593 1.00000
  Ni1 Ni 0.38293 0.48322 0.75092 1.00000
  Ni2 Ni 0.61707 0.51678 0.24908 1.00000
  Pd1 Pd 0.71539 0.20979 0.35942 1.00000
  Pd2 Pd 0.93214 0.30540 0.83032 1.00000
  Pd3 Pd 0.06786 0.69460 0.16968 1.00000
  Pd4 Pd 0.28461 0.79021 0.64058 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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