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Y6Zn8Si

Alexandria ALEX

Alex-ID: agm072962971 · Space group: P-1 (#2)

Basic Information

Formula
Y6Zn8Si
Alex-ID
agm072962971
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.82
ų
Cell a
6.4829
Å
Cell b
7.9029
Å
Cell c
7.9588
Å
α angle
108.84
°
β angle
100.83
°
γ angle
115.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Zn8Si
Y
6.00 · 40.0%
Zn
8.00 · 53.3%
Si
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.3562
eV/atom
Corrected total energy
-59.7705
eV
Raw total energy
-59.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
8.6814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_167_spg2

Decomposition

YZn Y5Si3 YZn2

Computed at

2024-10-07 08:10:16.360128

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: agm072962971).

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 agm072962971
data_agm072962971
_cell_length_a     6.48291
_cell_length_b     7.90294
_cell_length_c     7.95876
_cell_angle_alpha  108.84450
_cell_angle_beta   100.82983
_cell_angle_gamma  115.49240
_cell_volume       321.81740
_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 0.77770 0.57585 0.96290 1.00000
  Y2 Y 0.20632 0.00548 0.70453 1.00000
  Y3 Y 0.43406 0.23171 0.33842 1.00000
  Y4 Y 0.22230 0.42415 0.03710 1.00000
  Y5 Y 0.79368 0.99452 0.29547 1.00000
  Y6 Y 0.56594 0.76829 0.66158 1.00000
  Zn1 Zn 0.20880 0.37367 0.65372 1.00000
  Zn2 Zn 0.79120 0.62633 0.34628 1.00000
  Zn3 Zn 0.26303 0.81321 0.32865 1.00000
  Zn4 Zn 0.94506 0.55245 0.64643 1.00000
  Zn5 Zn 0.68439 0.17794 0.02019 1.00000
  Zn6 Zn 0.73697 0.18679 0.67135 1.00000
  Zn7 Zn 0.05494 0.44755 0.35357 1.00000
  Zn8 Zn 0.31561 0.82206 0.97981 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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