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Ba(Li2Pd)2

Alexandria ALEX

Alex-ID: agm096599283 · Space group: Pm (#6)

Basic Information

Formula
Ba(Li2Pd)2
Alex-ID
agm096599283
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
161.67
ų
Cell a
4.3103
Å
Cell b
4.8477
Å
Cell c
7.7671
Å
α angle
85.00
°
β angle
89.98
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Li2Pd)2
Ba
1.00 · 14.3%
Li
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-21.4497
eV
Raw total energy
-21.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0978
eV
DOS at Fermi level
2.7551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_936_spg65

Decomposition

Li15Pd4 Li2Pd Ba3Pd

Computed at

2025-04-10 21:23:43

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: agm096599283).

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 agm096599283
data_agm096599283
_cell_length_a     4.31028
_cell_length_b     4.84766
_cell_length_c     7.76713
_cell_angle_alpha  85.00015
_cell_angle_beta   89.97757
_cell_angle_gamma  89.96121
_cell_volume       161.67494
_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
  Ba1 Ba 0.42865 0.65995 0.95754 1.00000
  Li1 Li 0.42959 0.50129 0.49924 1.00000
  Li2 Li 0.92852 0.89718 0.41067 1.00000
  Li3 Li 0.92845 0.19003 0.71821 1.00000
  Li4 Li 0.42801 0.11920 0.25890 1.00000
  Pd1 Pd 0.92825 0.14225 0.06538 1.00000
  Pd2 Pd 0.42853 0.99010 0.59006 1.00000
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