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Y3Cu3Bi4

Alexandria ALEX

Alex-ID: agm005680353 · Space group: I-43d (#220)

Basic Information

Formula
Y3Cu3Bi4
Alex-ID
agm005680353
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
478.82
ų
Cell a
8.5362
Å
Cell b
8.5362
Å
Cell c
8.5362
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cu3Bi4
Y
6.00 · 30.0%
Cu
6.00 · 30.0%
Bi
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-104.7782
eV
Raw total energy
-104.7782
eV

Electronic Structure

Indirect band gap
0.3690
eV
Direct band gap
0.4542
eV
DOS at Fermi level
0.5092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Bi Cu YBi

Computed at

2023-06-29 08:17:02.426625

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: agm005680353).

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 agm005680353
data_agm005680353
_cell_length_a     8.53623
_cell_length_b     8.53623
_cell_length_c     8.53623
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       478.82488
_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 0.62500 0.75000 0.87500 1.00000
  Y2 Y 0.87500 0.25000 0.62500 1.00000
  Y3 Y 0.12500 0.37500 0.25000 1.00000
  Y4 Y 0.37500 0.12500 0.75000 1.00000
  Y5 Y 0.25000 0.87500 0.12500 1.00000
  Y6 Y 0.75000 0.62500 0.37500 1.00000
  Cu1 Cu 0.12500 0.75000 0.37500 1.00000
  Cu2 Cu 0.37500 0.25000 0.12500 1.00000
  Cu3 Cu 0.62500 0.87500 0.25000 1.00000
  Cu4 Cu 0.87500 0.62500 0.75000 1.00000
  Cu5 Cu 0.25000 0.37500 0.62500 1.00000
  Cu6 Cu 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 1.00000 0.00000 0.33465 1.00000
  Bi2 Bi 0.50000 0.33465 0.50000 1.00000
  Bi3 Bi 0.66535 0.16535 0.16535 1.00000
  Bi4 Bi 1.00000 0.00000 0.83465 1.00000
  Bi5 Bi 0.83465 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.83465 0.50000 1.00000
  Bi7 Bi 0.33465 0.50000 1.00000 1.00000
  Bi8 Bi 0.16535 0.66535 0.66535 1.00000
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