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Ba2Li17Pd3

Alexandria ALEX

Alex-ID: agm005572935 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Li17Pd3
Alex-ID
agm005572935
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
507.16
ų
Cell a
8.0201
Å
Cell b
8.0201
Å
Cell c
8.0201
Å
α angle
83.70
°
β angle
83.70
°
γ angle
83.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li17Pd3
Ba
2.00 · 9.1%
Li
17.00 · 77.3%
Pd
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.0880
eV/atom
Corrected total energy
-53.8956
eV
Raw total energy
-53.8956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

Li15Pd4 Ba3Pd Li

Computed at

2023-06-03 17:18:01.782793

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: agm005572935).

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 agm005572935
data_agm005572935
_cell_length_a     8.02010
_cell_length_b     8.02010
_cell_length_c     8.02010
_cell_angle_alpha  83.70201
_cell_angle_beta   83.70200
_cell_angle_gamma  83.70201
_cell_volume       507.16416
_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 0.33215 0.33215 0.33215 1.00000
  Ba2 Ba 0.66785 0.66785 0.66785 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.73255 0.26745 1.00000
  Li5 Li 0.73255 0.26745 0.00000 1.00000
  Li6 Li 0.26745 1.00000 0.73255 1.00000
  Li7 Li 0.26745 0.73255 1.00000 1.00000
  Li8 Li 0.73255 0.00000 0.26745 1.00000
  Li9 Li 1.00000 0.26745 0.73255 1.00000
  Li10 Li 0.16462 0.66668 0.66668 1.00000
  Li11 Li 0.66668 0.66668 0.16462 1.00000
  Li12 Li 0.66668 0.16462 0.66668 1.00000
  Li13 Li 0.83538 0.33332 0.33332 1.00000
  Li14 Li 0.33332 0.33332 0.83538 1.00000
  Li15 Li 0.33332 0.83538 0.33332 1.00000
  Li16 Li 0.08968 0.08968 0.08968 1.00000
  Li17 Li 0.91032 0.91032 0.91032 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
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