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Li7Y3Bi4

Alexandria ALEX

Alex-ID: agm010103433 · Space group: C2/m (#12)

Basic Information

Formula
Li7Y3Bi4
Alex-ID
agm010103433
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.49
ų
Cell a
8.5966
Å
Cell b
8.5966
Å
Cell c
10.8595
Å
α angle
53.53
°
β angle
53.53
°
γ angle
31.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Y3Bi4
Li
7.00 · 50.0%
Y
3.00 · 21.4%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.5307
eV/atom
Corrected total energy
-55.7400
eV
Raw total energy
-55.7400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
7.3390
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Li3Bi LiYBi Y

Computed at

2024-03-06 14:57:08.670918

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: agm010103433).

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 agm010103433
data_agm010103433
_cell_length_a     8.59663
_cell_length_b     8.59663
_cell_length_c     10.85950
_cell_angle_alpha  53.53229
_cell_angle_beta   53.53229
_cell_angle_gamma  31.23961
_cell_volume       327.49067
_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 0.34433 0.34433 0.99744 1.00000
  Li2 Li 0.47895 0.47895 0.33696 1.00000
  Li3 Li 0.83959 0.83959 0.42609 1.00000
  Li4 Li 0.65567 0.65567 0.00256 1.00000
  Li5 Li 0.16041 0.16041 0.57391 1.00000
  Li6 Li 0.00000 0.00000 0.50000 1.00000
  Li7 Li 0.52105 0.52105 0.66304 1.00000
  Y1 Y 0.29079 0.29079 0.74796 1.00000
  Y2 Y 0.70921 0.70921 0.25204 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.65333 0.65333 0.74810 1.00000
  Bi2 Bi 0.34667 0.34667 0.25190 1.00000
  Bi3 Bi 0.88920 0.88920 0.83125 1.00000
  Bi4 Bi 0.11080 0.11080 0.16875 1.00000
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