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Li3BiAu

Alexandria ALEX

Alex-ID: agm005803452 · Space group: P2_1/m (#11)

Basic Information

Formula
Li3BiAu
Alex-ID
agm005803452
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.96
ų
Cell a
4.7174
Å
Cell b
5.2348
Å
Cell c
8.0534
Å
α angle
109.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3BiAu
Li
6.00 · 60.0%
Bi
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4922
eV/atom
Corrected total energy
-30.7212
eV
Raw total energy
-30.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.6851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

Li2Bi LiAu

Computed at

2023-07-04 12:40:02.414777

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: agm005803452).

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 agm005803452
data_agm005803452
_cell_length_a     4.71739
_cell_length_b     5.23482
_cell_length_c     8.05344
_cell_angle_alpha  109.07619
_cell_angle_beta   89.99937
_cell_angle_gamma  89.99884
_cell_volume       187.95574
_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 0.47566 0.24937 0.80985 1.00000
  Li2 Li 0.47555 0.92216 0.06062 1.00000
  Li3 Li 0.97568 0.37617 0.40422 1.00000
  Li4 Li 0.97552 0.65275 0.83705 1.00000
  Li5 Li 0.97566 0.97798 0.58539 1.00000
  Li6 Li 0.47563 0.52517 0.24421 1.00000
  Bi1 Bi 0.47559 0.65212 0.63518 1.00000
  Bi2 Bi 0.97567 0.25004 0.01264 1.00000
  Au1 Au 0.97559 0.82608 0.22490 1.00000
  Au2 Au 0.47569 0.07587 0.42206 1.00000
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