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LiBi7Pd4

Alexandria ALEX

Alex-ID: agm003667566 · Space group: C2/m (#12)

Basic Information

Formula
LiBi7Pd4
Alex-ID
agm003667566
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.28
ų
Cell a
5.1137
Å
Cell b
8.5814
Å
Cell c
7.6422
Å
α angle
81.62
°
β angle
70.45
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi7Pd4
Li
1.00 · 8.3%
Bi
7.00 · 58.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.1824
eV/atom
Corrected total energy
-52.0410
eV
Raw total energy
-52.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
4.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Li2BiPd Bi2Pd BiPd

Computed at

2022-04-20 10:27:00.046484

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: agm003667566).

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 agm003667566
data_agm003667566
_cell_length_a     5.11373
_cell_length_b     8.58136
_cell_length_c     7.64216
_cell_angle_alpha  81.62427
_cell_angle_beta   70.45341
_cell_angle_gamma  72.66516
_cell_volume       301.28347
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.78167 0.86838 0.56828 1.00000
  Bi2 Bi 0.21833 0.13162 0.43172 1.00000
  Bi3 Bi 0.07586 0.67927 0.16900 1.00000
  Bi4 Bi 0.92414 0.32073 0.83100 1.00000
  Bi5 Bi 0.35067 0.58268 0.71597 1.00000
  Bi6 Bi 0.50000 0.00000 0.00000 1.00000
  Bi7 Bi 0.64933 0.41732 0.28403 1.00000
  Pd1 Pd 0.56975 0.22387 0.63662 1.00000
  Pd2 Pd 0.43025 0.77613 0.36338 1.00000
  Pd3 Pd 0.71710 0.65583 0.90997 1.00000
  Pd4 Pd 0.28290 0.34417 0.09003 1.00000
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