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Li12Bi5Au2

Alexandria ALEX

Alex-ID: agm003370798 · Space group: C2/m (#12)

Basic Information

Formula
Li12Bi5Au2
Alex-ID
agm003370798
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.16
ų
Cell a
5.7110
Å
Cell b
8.4631
Å
Cell c
9.6120
Å
α angle
103.26
°
β angle
90.00
°
γ angle
109.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Bi5Au2
Li
12.00 · 63.2%
Bi
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-55.5744
eV
Raw total energy
-55.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Li2Bi LiAu

Computed at

2022-02-07 01:39:47.384345

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: agm003370798).

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 agm003370798
data_agm003370798
_cell_length_a     5.71102
_cell_length_b     8.46313
_cell_length_c     9.61205
_cell_angle_alpha  103.25811
_cell_angle_beta   90.00000
_cell_angle_gamma  109.71889
_cell_volume       424.15933
_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 0.93609 0.87218 0.18233 1.00000
  Li2 Li 0.06615 0.62862 0.86773 1.00000
  Li3 Li 0.56247 0.62862 0.86773 1.00000
  Li4 Li 0.11100 0.71490 0.37850 1.00000
  Li5 Li 0.60390 0.71490 0.37850 1.00000
  Li6 Li 0.47690 0.95380 0.66252 1.00000
  Li7 Li 0.52310 0.04620 0.33748 1.00000
  Li8 Li 0.88900 0.28510 0.62150 1.00000
  Li9 Li 0.39610 0.28510 0.62150 1.00000
  Li10 Li 0.93385 0.37138 0.13227 1.00000
  Li11 Li 0.43753 0.37138 0.13227 1.00000
  Li12 Li 0.06391 0.12782 0.81767 1.00000
  Bi1 Bi 0.28718 0.57435 0.57523 1.00000
  Bi2 Bi 0.35702 0.71404 0.12456 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.64298 0.28596 0.87544 1.00000
  Bi5 Bi 0.71282 0.42565 0.42477 1.00000
  Au1 Au 0.75307 0.00000 0.00000 1.00000
  Au2 Au 0.24693 1.00000 1.00000 1.00000
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