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CuBi4Au5

Alexandria ALEX

Alex-ID: agm006132897 · Space group: I4 (#79)

Basic Information

Formula
CuBi4Au5
Alex-ID
agm006132897
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
233.11
ų
Cell a
6.0765
Å
Cell b
6.8988
Å
Cell c
6.8988
Å
α angle
78.82
°
β angle
63.87
°
γ angle
63.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuBi4Au5
Cu
1.00 · 10.0%
Bi
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-36.1056
eV
Raw total energy
-36.1056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
5.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

BiAu Cu2Au5 Cu

Computed at

2023-10-10 23:50:06

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: agm006132897).

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 agm006132897
data_agm006132897
_cell_length_a     6.07647
_cell_length_b     6.89877
_cell_length_c     6.89877
_cell_angle_alpha  78.81638
_cell_angle_beta   63.87049
_cell_angle_gamma  63.87045
_cell_volume       233.10675
_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
  Cu1 Cu 0.78395 0.00000 0.00000 1.00000
  Bi1 Bi 0.85195 0.64539 0.75954 1.00000
  Bi2 Bi 0.61149 0.24046 0.64539 1.00000
  Bi3 Bi 0.49734 0.75954 0.35461 1.00000
  Bi4 Bi 0.25688 0.35461 0.24046 1.00000
  Au1 Au 0.27793 0.68540 0.83482 1.00000
  Au2 Au 0.11275 0.16518 0.68540 1.00000
  Au3 Au 0.96333 0.83482 0.31460 1.00000
  Au4 Au 0.79814 0.31460 0.16518 1.00000
  Au5 Au 0.33593 0.00000 0.00000 1.00000
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