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Ba(Li2Pd)4

Alexandria ALEX

Alex-ID: agm003672334 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(Li2Pd)4
Alex-ID
agm003672334
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.99
ų
Cell a
5.5778
Å
Cell b
6.9880
Å
Cell c
6.9880
Å
α angle
80.83
°
β angle
66.48
°
γ angle
66.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Li2Pd)4
Ba
1.00 · 7.7%
Li
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3533
eV/atom
Corrected total energy
-42.5979
eV
Raw total energy
-42.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
4.5172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Li15Pd4 Li2Pd Ba3Pd

Computed at

2022-04-20 22:02:47.831449

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: agm003672334).

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 agm003672334
data_agm003672334
_cell_length_a     5.57784
_cell_length_b     6.98797
_cell_length_c     6.98797
_cell_angle_alpha  80.83468
_cell_angle_beta   66.47785
_cell_angle_gamma  66.47785
_cell_volume       228.99050
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 1.00000 0.34671 0.65329 1.00000
  Li2 Li 0.00000 0.65329 0.34671 1.00000
  Li3 Li 0.34671 0.65329 0.65329 1.00000
  Li4 Li 0.65329 0.34671 0.34671 1.00000
  Li5 Li 0.50000 0.76493 0.23507 1.00000
  Li6 Li 0.50000 0.23507 0.76493 1.00000
  Li7 Li 0.26493 0.23507 0.23507 1.00000
  Li8 Li 0.73507 0.76493 0.76493 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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