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ZnSi

Alexandria ALEX

Alex-ID: agm002024973 · Space group: C2/m (#12)

Basic Information

Formula
ZnSi
Alex-ID
agm002024973
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.19
ų
Cell a
3.6578
Å
Cell b
4.3696
Å
Cell c
5.3391
Å
α angle
107.65
°
β angle
91.19
°
γ angle
114.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSi
Zn
2.00 · 50.0%
Si
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
0.2076
eV/atom
Corrected total energy
-12.5721
eV
Raw total energy
-12.5721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5261
eV
DOS at Fermi level
0.9378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_365_spg12

Decomposition

Si Zn

Computed at

2021-11-16 07:21:55

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: agm002024973).

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 agm002024973
data_agm002024973
_cell_length_a     3.65783
_cell_length_b     4.36965
_cell_length_c     5.33911
_cell_angle_alpha  107.65432
_cell_angle_beta   91.18885
_cell_angle_gamma  114.11735
_cell_volume       73.18605
_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
  Zn1 Zn 0.36370 0.22529 0.65664 1.00000
  Zn2 Zn 0.63630 0.77471 0.34336 1.00000
  Si1 Si 0.68296 0.86947 0.85673 1.00000
  Si2 Si 0.31704 0.13053 0.14327 1.00000
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