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Li4In3Bi4

Alexandria ALEX

Alex-ID: agm005705239 · Space group: Immm (#71)

Basic Information

Formula
Li4In3Bi4
Alex-ID
agm005705239
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.50
ų
Cell a
3.5768
Å
Cell b
9.4407
Å
Cell c
9.8216
Å
α angle
118.72
°
β angle
100.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4In3Bi4
Li
4.00 · 36.4%
In
3.00 · 27.3%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-33.6885
eV
Raw total energy
-33.6885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

In LiBi

Computed at

2023-06-29 21:03:27.090728

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: agm005705239).

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 agm005705239
data_agm005705239
_cell_length_a     3.57681
_cell_length_b     9.44072
_cell_length_c     9.82159
_cell_angle_alpha  118.72472
_cell_angle_beta   100.49145
_cell_angle_gamma  90.00000
_cell_volume       284.49957
_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 0.67361 0.43048 0.34722 1.00000
  Li2 Li 0.32639 0.08326 0.65278 1.00000
  Li3 Li 0.32639 0.56952 0.65278 1.00000
  Li4 Li 0.67361 0.91674 0.34722 1.00000
  In1 In 0.88160 0.88161 0.76321 1.00000
  In2 In 0.11840 0.11839 0.23679 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.78913 0.28913 0.57826 1.00000
  Bi2 Bi 0.21087 0.71087 0.42174 1.00000
  Bi3 Bi 0.50000 0.78477 1.00000 1.00000
  Bi4 Bi 0.50000 0.21523 0.00000 1.00000
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