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Ba3LiPd3

Alexandria ALEX

Alex-ID: agm044530583 · Space group: Cmcm (#63)

Basic Information

Formula
Ba3LiPd3
Alex-ID
agm044530583
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
405.51
ų
Cell a
6.3196
Å
Cell b
6.3196
Å
Cell c
15.1158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiPd3
Ba
6.00 · 42.9%
Li
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4672
eV/atom
Corrected total energy
-53.0623
eV
Raw total energy
-53.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

Ba3Pd2 Li2Pd BaPd

Computed at

2025-01-04 12:10:04

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: agm044530583).

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 agm044530583
data_agm044530583
_cell_length_a     6.31963
_cell_length_b     6.31963
_cell_length_c     15.11579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.80020
_cell_volume       405.50914
_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 0.28158 0.71842 0.39493 1.00000
  Ba2 Ba 0.71842 0.28158 0.60507 1.00000
  Ba3 Ba 0.28158 0.71842 0.10507 1.00000
  Ba4 Ba 0.71842 0.28158 0.89493 1.00000
  Ba5 Ba 0.00557 0.99443 0.25000 1.00000
  Ba6 Ba 0.99443 0.00557 0.75000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.56885 0.43115 0.41924 1.00000
  Pd2 Pd 0.43115 0.56885 0.58076 1.00000
  Pd3 Pd 0.56885 0.43115 0.08076 1.00000
  Pd4 Pd 0.43115 0.56885 0.91924 1.00000
  Pd5 Pd 0.69973 0.30027 0.25000 1.00000
  Pd6 Pd 0.30027 0.69973 0.75000 1.00000
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