Navigation

HEAS Data Platform · Materials Science Database

Li2NiB2Pd5

Alexandria ALEX

Alex-ID: agm005137756 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2NiB2Pd5
Alex-ID
agm005137756
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
260.57
ų
Cell a
2.9050
Å
Cell b
9.4709
Å
Cell c
9.4709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiB2Pd5
Li
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-104.0837
eV
Raw total energy
-104.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.3162
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ni5B2 LiBPd3 Li2BPd6 Li2BPd3

Computed at

2022-07-14 20:49:46.460279

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: agm005137756).

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 agm005137756
data_agm005137756
_cell_length_a     2.90500
_cell_length_b     9.47094
_cell_length_c     9.47094
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.57463
_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 0.67703 0.17703 1.00000
  Li2 Li 0.00000 0.32297 0.82297 1.00000
  Li3 Li 0.00000 0.17703 0.32297 1.00000
  Li4 Li 0.00000 0.82297 0.67703 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12969 0.62969 1.00000
  B2 B 0.00000 0.87031 0.37031 1.00000
  B3 B 0.00000 0.62969 0.87031 1.00000
  B4 B 0.00000 0.37031 0.12969 1.00000
  Pd1 Pd 0.50000 0.21590 0.07039 1.00000
  Pd2 Pd 0.50000 0.78410 0.92961 1.00000
  Pd3 Pd 0.50000 0.07039 0.78410 1.00000
  Pd4 Pd 0.50000 0.71590 0.42961 1.00000
  Pd5 Pd 0.50000 0.92961 0.21590 1.00000
  Pd6 Pd 0.50000 0.28410 0.57039 1.00000
  Pd7 Pd 0.50000 0.57039 0.71590 1.00000
  Pd8 Pd 0.50000 0.42961 0.28410 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link