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Y6SiBi3

Alexandria ALEX

Alex-ID: agm003579656 · Space group: P2_1/c (#14)

Basic Information

Formula
Y6SiBi3
Alex-ID
agm003579656
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
613.27
ų
Cell a
7.1013
Å
Cell b
8.3405
Å
Cell c
10.3550
Å
α angle
90.00
°
β angle
89.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SiBi3
Y
12.00 · 60.0%
Si
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-0.6378
eV/atom
Corrected total energy
-124.4443
eV
Raw total energy
-124.4443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Y5(SiBi)2 Y5Bi3 Y5Si3

Computed at

2022-04-01 21:35:31.486836

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: agm003579656).

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 agm003579656
data_agm003579656
_cell_length_a     7.10132
_cell_length_b     8.34050
_cell_length_c     10.35495
_cell_angle_alpha  90.00000
_cell_angle_beta   89.32194
_cell_angle_gamma  90.00000
_cell_volume       613.26573
_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 0.66194 0.16256 0.94388 1.00000
  Y2 Y 0.63750 0.19350 0.55930 1.00000
  Y3 Y 0.68098 0.44093 0.26213 1.00000
  Y4 Y 0.31902 0.55907 0.73787 1.00000
  Y5 Y 0.36250 0.80650 0.44070 1.00000
  Y6 Y 0.33806 0.83744 0.05612 1.00000
  Y7 Y 0.16194 0.33744 0.44388 1.00000
  Y8 Y 0.13750 0.30650 0.05930 1.00000
  Y9 Y 0.18098 0.05907 0.76213 1.00000
  Y10 Y 0.81902 0.94093 0.23787 1.00000
  Y11 Y 0.86250 0.69350 0.94070 1.00000
  Y12 Y 0.83806 0.66256 0.55612 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.56565 0.87950 0.74619 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.43435 0.12050 0.25381 1.00000
  Bi4 Bi 0.06565 0.62050 0.24619 1.00000
  Bi5 Bi 0.00000 0.00000 0.50000 1.00000
  Bi6 Bi 0.93435 0.37950 0.75381 1.00000
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