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BiTeAu

Alexandria ALEX

Alex-ID: agm005644715 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BiTeAu
Alex-ID
agm005644715
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.73
ų
Cell a
5.6054
Å
Cell b
5.7215
Å
Cell c
6.7724
Å
α angle
90.00
°
β angle
114.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiTeAu
Bi
2.00 · 33.3%
Te
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3025
eV/atom
Formation energy
0.1540
eV/atom
Corrected total energy
-19.6758
eV
Raw total energy
-19.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0536
eV
DOS at Fermi level
3.6285
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

ABC_1633_spg38

Decomposition

BiAu2 Bi2Te3 Au

Computed at

2023-06-18 12:41:54.975708

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: agm005644715).

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 agm005644715
data_agm005644715
_cell_length_a     5.60544
_cell_length_b     5.72151
_cell_length_c     6.77236
_cell_angle_alpha  90.00000
_cell_angle_beta   114.44660
_cell_angle_gamma  90.00000
_cell_volume       197.72749
_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 0.63236 0.75000 0.26472 1.00000
  Bi2 Bi 0.36764 0.25000 0.73528 1.00000
  Te1 Te 0.87114 0.75000 0.74229 1.00000
  Te2 Te 0.12886 0.25000 0.25771 1.00000
  Au1 Au 0.62533 0.25000 0.25066 1.00000
  Au2 Au 0.37467 0.75000 0.74934 1.00000
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