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Li4BiPd3

Alexandria ALEX

Alex-ID: agm003551968 · Space group: Immm (#71)

Basic Information

Formula
Li4BiPd3
Alex-ID
agm003551968
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.79
ų
Cell a
3.7381
Å
Cell b
4.3391
Å
Cell c
8.5496
Å
α angle
75.50
°
β angle
102.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4BiPd3
Li
4.00 · 50.0%
Bi
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-29.8873
eV
Raw total energy
-29.8873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Li2BiPd LiPd

Computed at

2022-03-22 17:46:42.794753

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: agm003551968).

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 agm003551968
data_agm003551968
_cell_length_a     3.73814
_cell_length_b     4.33915
_cell_length_c     8.54956
_cell_angle_alpha  75.49661
_cell_angle_beta   102.62775
_cell_angle_gamma  90.00000
_cell_volume       130.78964
_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
  Li1 Li 0.37355 0.62548 0.74709 1.00000
  Li2 Li 0.62645 0.37452 0.25291 1.00000
  Li3 Li 0.75391 0.74589 0.50781 1.00000
  Li4 Li 0.24609 0.25411 0.49219 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.13570 0.86481 0.27141 1.00000
  Pd3 Pd 0.86430 0.13519 0.72859 1.00000
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