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LaBiAu

Alexandria ALEX

Alex-ID: agm002283286 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaBiAu
Alex-ID
agm002283286
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
176.95
ų
Cell a
4.6451
Å
Cell b
4.5666
Å
Cell c
8.9637
Å
α angle
104.69
°
β angle
105.29
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBiAu
Au
2.00 · 33.3%
Bi
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.7509
eV/atom
Corrected total energy
-28.6772
eV
Raw total energy
-28.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3027
eV
DOS at Fermi level
2.6343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

LaBi LaAu2 La3Bi4Au3

Computed at

2018-09-10 17:01:48

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: agm002283286).

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 agm002283286
data_agm002283286
_cell_length_a     4.64507
_cell_length_b     4.56663
_cell_length_c     8.96366
_cell_angle_alpha  104.69299
_cell_angle_beta   105.29109
_cell_angle_gamma  90.02655
_cell_volume       176.94822
_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
  Au1 Au 0.18219 0.15167 0.31367 1.00000
  Au2 Au 0.71393 0.42447 0.84619 1.00000
  Bi1 Bi 0.78270 0.25676 0.51103 1.00000
  Bi2 Bi 0.08561 0.99264 0.98258 1.00000
  La1 La 0.35146 0.82737 0.65202 1.00000
  La2 La 0.62592 0.58891 0.17815 1.00000
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