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Bi2SbAu3

Alexandria ALEX

Alex-ID: agm005665052 · Space group: Cmcm (#63)

Basic Information

Formula
Bi2SbAu3
Alex-ID
agm005665052
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
307.86
ų
Cell a
5.6535
Å
Cell b
7.9570
Å
Cell c
7.9574
Å
α angle
120.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2SbAu3
Bi
4.00 · 33.3%
Sb
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0604
eV/atom
Corrected total energy
-44.1576
eV
Raw total energy
-44.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
3.5092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_124_spg63

Decomposition

Bi2SbAu3

Computed at

2023-08-24 17:34:33.398000

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: agm005665052).

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 agm005665052
data_agm005665052
_cell_length_a     5.65354
_cell_length_b     7.95698
_cell_length_c     7.95740
_cell_angle_alpha  120.67959
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       307.86159
_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 0.26501 0.98741 0.33113 1.00000
  Bi2 Bi 0.76501 0.01259 0.66887 1.00000
  Bi3 Bi 0.76502 0.66886 0.01258 1.00000
  Bi4 Bi 0.26502 0.33114 0.98742 1.00000
  Sb1 Sb 0.76504 0.32568 0.32571 1.00000
  Sb2 Sb 0.26504 0.67432 0.67429 1.00000
  Au1 Au 0.01501 0.34619 0.65385 1.00000
  Au2 Au 0.51501 0.65381 0.34615 1.00000
  Au3 Au 0.01500 0.99999 0.99999 1.00000
  Au4 Au 0.51501 0.00001 0.00001 1.00000
  Au5 Au 0.01500 0.65384 0.34618 1.00000
  Au6 Au 0.51501 0.34616 0.65382 1.00000
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