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BaLi2Pd

Alexandria ALEX

Alex-ID: agm002845409 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaLi2Pd
Alex-ID
agm002845409
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
221.73
ų
Cell a
4.9001
Å
Cell b
4.9001
Å
Cell c
9.8630
Å
α angle
75.62
°
β angle
75.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2Pd
Ba
2.00 · 25.0%
Pd
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-22.9769
eV
Raw total energy
-22.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
3.2811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Li15Pd4 Li2Pd Ba3Pd

Computed at

2017-01-05 08:56:25

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: agm002845409).

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 agm002845409
data_agm002845409
_cell_length_a     4.90014
_cell_length_b     4.90014
_cell_length_c     9.86300
_cell_angle_alpha  75.61655
_cell_angle_beta   75.61655
_cell_angle_gamma  90.00000
_cell_volume       221.72893
_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
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.37480 0.12500 0.25000 1.00000
  Li2 Li 0.37520 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.62520 0.75000 1.00000
  Li4 Li 0.87500 0.62480 0.75000 1.00000
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