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Li3CuBi2

Alexandria ALEX

Alex-ID: agm003430786 · Space group: Ibam (#72)

Basic Information

Formula
Li3CuBi2
Alex-ID
agm003430786
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
243.39
ų
Cell a
5.9470
Å
Cell b
5.9646
Å
Cell c
8.0508
Å
α angle
111.74
°
β angle
111.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CuBi2
Li
6.00 · 50.0%
Cu
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-38.4908
eV
Raw total energy
-38.4908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
4.1370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Li2Bi Cu LiBi

Computed at

2022-02-13 12:10:01.984239

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: agm003430786).

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 agm003430786
data_agm003430786
_cell_length_a     5.94703
_cell_length_b     5.96459
_cell_length_c     8.05079
_cell_angle_alpha  111.74244
_cell_angle_beta   111.67521
_cell_angle_gamma  90.00000
_cell_volume       243.38633
_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 0.39480 0.64754 0.29508 1.00000
  Li2 Li 0.60520 0.35246 0.70492 1.00000
  Li3 Li 0.09971 0.85246 0.70492 1.00000
  Li4 Li 0.90029 0.14754 0.29508 1.00000
  Li5 Li 0.50000 0.75000 0.00000 1.00000
  Li6 Li 0.50000 0.25000 0.00000 1.00000
  Cu1 Cu 0.00000 0.25000 0.00000 1.00000
  Cu2 Cu 0.00000 0.75000 0.00000 1.00000
  Bi1 Bi 0.37804 0.13705 0.27411 1.00000
  Bi2 Bi 0.62196 0.86295 0.72589 1.00000
  Bi3 Bi 0.10393 0.36295 0.72589 1.00000
  Bi4 Bi 0.89607 0.63705 0.27411 1.00000
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