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Y8Bi3Sb5

Alexandria ALEX

Alex-ID: agm045763887 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y8Bi3Sb5
Alex-ID
agm045763887
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
490.02
ų
Cell a
8.8517
Å
Cell b
8.8517
Å
Cell c
8.8517
Å
α angle
59.96
°
β angle
59.96
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Bi3Sb5
Y
8.00 · 50.0%
Bi
3.00 · 18.8%
Sb
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.0642
eV/atom
Corrected total energy
-100.9869
eV
Raw total energy
-100.9869
eV

Electronic Structure

Indirect band gap
0.0117
eV
Direct band gap
0.0117
eV
DOS at Fermi level
2.9780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Y4Bi3Sb Y3BiSb2

Computed at

2025-01-17 06:54:59

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: agm045763887).

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 agm045763887
data_agm045763887
_cell_length_a     8.85171
_cell_length_b     8.85171
_cell_length_c     8.85171
_cell_angle_alpha  59.96377
_cell_angle_beta   59.96377
_cell_angle_gamma  59.96377
_cell_volume       490.01577
_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 0.25000 0.25000 0.75403 1.00000
  Y2 Y 0.75403 0.25000 0.25000 1.00000
  Y3 Y 0.24792 0.24792 0.24792 1.00000
  Y4 Y 0.25000 0.75403 0.25000 1.00000
  Y5 Y 0.75000 0.24597 0.75000 1.00000
  Y6 Y 0.75208 0.75208 0.75208 1.00000
  Y7 Y 0.24597 0.75000 0.75000 1.00000
  Y8 Y 0.75000 0.75000 0.24597 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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