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Y3(BiAu)4

Alexandria ALEX

Alex-ID: agm009786186 · Space group: P-1 (#2)

Basic Information

Formula
Y3(BiAu)4
Alex-ID
agm009786186
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.93
ų
Cell a
3.5912
Å
Cell b
6.0019
Å
Cell c
14.0716
Å
α angle
100.29
°
β angle
97.30
°
γ angle
93.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(BiAu)4
Y
3.00 · 27.3%
Bi
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-0.4532
eV/atom
Corrected total energy
-53.0078
eV
Raw total energy
-53.0078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_28_spg1

Decomposition

Y3Bi4Au3 YAu2 Bi

Computed at

2024-04-06 14:59:02

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: agm009786186).

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 agm009786186
data_agm009786186
_cell_length_a     3.59118
_cell_length_b     6.00193
_cell_length_c     14.07162
_cell_angle_alpha  100.29145
_cell_angle_beta   97.29737
_cell_angle_gamma  93.46142
_cell_volume       294.92878
_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
  Y1 Y 0.14788 0.00213 0.31194 1.00000
  Y2 Y 0.85212 0.99787 0.68806 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.66570 0.52068 0.35713 1.00000
  Bi2 Bi 0.52706 0.67136 0.12474 1.00000
  Bi3 Bi 0.47294 0.32864 0.87526 1.00000
  Bi4 Bi 0.33430 0.47932 0.64287 1.00000
  Au1 Au 0.75380 0.17496 0.48097 1.00000
  Au2 Au 0.39993 0.79639 0.83423 1.00000
  Au3 Au 0.60007 0.20361 0.16577 1.00000
  Au4 Au 0.24620 0.82504 0.51903 1.00000
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