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Y(ZnSi)2

Alexandria ALEX

Alex-ID: agm003019232 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y(ZnSi)2
Alex-ID
agm003019232
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
181.49
ų
Cell a
7.3682
Å
Cell b
7.3682
Å
Cell c
3.3429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(ZnSi)2
Y
2.00 · 20.0%
Zn
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3645
eV/atom
Formation energy
-0.0421
eV/atom
Corrected total energy
-40.1518
eV
Raw total energy
-40.1518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

YZn3Si Y3(ZnSi2)2 Si

Computed at

2017-08-11 15:50:31

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: agm003019232).

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 agm003019232
data_agm003019232
_cell_length_a     7.36823
_cell_length_b     7.36823
_cell_length_c     3.34292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.48938
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.16363 0.66363 0.50000 1.00000
  Zn2 Zn 0.66363 0.83637 0.50000 1.00000
  Zn3 Zn 0.83637 0.33637 0.50000 1.00000
  Zn4 Zn 0.33637 0.16363 0.50000 1.00000
  Si1 Si 0.37619 0.87619 0.00000 1.00000
  Si2 Si 0.87619 0.62381 0.00000 1.00000
  Si3 Si 0.62381 0.12381 0.00000 1.00000
  Si4 Si 0.12381 0.37619 0.00000 1.00000
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