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BiSbAu3

Alexandria ALEX

Alex-ID: agm005754046 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
BiSbAu3
Alex-ID
agm005754046
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
512.17
ų
Cell a
5.3594
Å
Cell b
10.8318
Å
Cell c
12.4436
Å
α angle
134.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSbAu3
Bi
4.00 · 20.0%
Sb
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-71.0049
eV
Raw total energy
-71.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
5.9573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8880_spg14

Decomposition

SbAu BiAu2

Computed at

2023-07-05 17:04:57.505644

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: agm005754046).

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 agm005754046
data_agm005754046
_cell_length_a     5.35940
_cell_length_b     10.83182
_cell_length_c     12.44355
_cell_angle_alpha  134.84561
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.17012
_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
  Bi1 Bi 0.73435 0.61290 0.49373 1.00000
  Bi2 Bi 0.26565 0.38710 0.50627 1.00000
  Bi3 Bi 0.23435 0.88710 0.00627 1.00000
  Bi4 Bi 0.76565 0.11290 0.99373 1.00000
  Sb1 Sb 0.14312 0.48791 0.12492 1.00000
  Sb2 Sb 0.85688 0.51209 0.87508 1.00000
  Sb3 Sb 0.64312 0.01209 0.37508 1.00000
  Sb4 Sb 0.35688 0.98791 0.62492 1.00000
  Au1 Au 0.20381 0.27180 0.21516 1.00000
  Au2 Au 0.79619 0.72820 0.78484 1.00000
  Au3 Au 0.70381 0.22820 0.28484 1.00000
  Au4 Au 0.29619 0.77180 0.71516 1.00000
  Au5 Au 0.23287 0.64057 0.41305 1.00000
  Au6 Au 0.76713 0.35943 0.58695 1.00000
  Au7 Au 0.73287 0.85943 0.08695 1.00000
  Au8 Au 0.26713 0.14057 0.91305 1.00000
  Au9 Au 0.84261 0.90980 0.51911 1.00000
  Au10 Au 0.15739 0.09020 0.48089 1.00000
  Au11 Au 0.34261 0.59020 0.98089 1.00000
  Au12 Au 0.65739 0.40980 0.01911 1.00000
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