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Li3Bi4Pd

Alexandria ALEX

Alex-ID: agm005993399 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li3Bi4Pd
Alex-ID
agm005993399
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.60
ų
Cell a
3.3956
Å
Cell b
3.3956
Å
Cell c
16.2708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Bi4Pd
Bi
4.00 · 50.0%
Pd
1.00 · 12.5%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-29.1896
eV
Raw total energy
-29.1896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Li2Bi LiBi Bi2Pd

Computed at

2023-09-28 18:12:25.591738

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: agm005993399).

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 agm005993399
data_agm005993399
_cell_length_a     3.39558
_cell_length_b     3.39558
_cell_length_c     16.27076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.60132
_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
  Bi1 Bi 0.00000 0.00000 0.88666 1.00000
  Bi2 Bi 0.00000 0.00000 0.11334 1.00000
  Bi3 Bi 0.00000 0.00000 0.36966 1.00000
  Bi4 Bi 0.00000 0.00000 0.63034 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.25013 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.74987 1.00000
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