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Li5Bi4Pt

Alexandria ALEX

Alex-ID: agm006111866 · Space group: P4/mmm (#123)

Basic Information

Formula
Li5Bi4Pt
Alex-ID
agm006111866
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.37
ų
Cell a
3.4504
Å
Cell b
3.4504
Å
Cell c
18.0067
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Bi4Pt
Li
5.00 · 50.0%
Bi
4.00 · 40.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.3959
eV/atom
Corrected total energy
-35.1404
eV
Raw total energy
-35.1404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Li2Bi LiBi2Pt

Computed at

2023-10-11 08:22:41

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: agm006111866).

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 agm006111866
data_agm006111866
_cell_length_a     3.45035
_cell_length_b     3.45035
_cell_length_c     18.00673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.36877
_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 0.50000 0.50000 0.06599 1.00000
  Li2 Li 0.50000 0.50000 0.27381 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.72619 1.00000
  Li5 Li 0.50000 0.50000 0.93401 1.00000
  Bi1 Bi 0.00000 0.00000 0.15970 1.00000
  Bi2 Bi 0.00000 0.00000 0.38492 1.00000
  Bi3 Bi 0.00000 0.00000 0.61508 1.00000
  Bi4 Bi 0.00000 0.00000 0.84030 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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