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Y8Bi4Te3Pb

Alexandria ALEX

Alex-ID: agm045388127 · Space group: R-3m (#166)

Basic Information

Formula
Y8Bi4Te3Pb
Alex-ID
agm045388127
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.96
ų
Cell a
8.8747
Å
Cell b
8.8747
Å
Cell c
8.8747
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Bi4Te3Pb
Y
8.00 · 50.0%
Bi
4.00 · 25.0%
Te
3.00 · 18.8%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.0445
eV/atom
Corrected total energy
-97.0731
eV
Raw total energy
-97.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Y4Bi3Te Y4BiTe2Pb

Computed at

2025-01-17 07:01:20

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: agm045388127).

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 agm045388127
data_agm045388127
_cell_length_a     8.87469
_cell_length_b     8.87469
_cell_length_c     8.87469
_cell_angle_alpha  60.06328
_cell_angle_beta   60.06328
_cell_angle_gamma  60.06328
_cell_volume       494.95668
_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 0.75277 0.24574 0.75277 1.00000
  Y2 Y 0.24574 0.75277 0.75277 1.00000
  Y3 Y 0.75131 0.75131 0.75131 1.00000
  Y4 Y 0.75277 0.75277 0.24574 1.00000
  Y5 Y 0.24723 0.24723 0.75426 1.00000
  Y6 Y 0.24869 0.24869 0.24869 1.00000
  Y7 Y 0.75426 0.24723 0.24723 1.00000
  Y8 Y 0.24723 0.75426 0.24723 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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