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ZnSi

Alexandria ALEX

Alex-ID: agm002024974 · Space group: Cmmm (#65)

Basic Information

Formula
ZnSi
Alex-ID
agm002024974
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.41
ų
Cell a
10.3215
Å
Cell b
4.7193
Å
Cell c
2.6157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSi
Zn
4.00 · 50.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
0.2049
eV/atom
Corrected total energy
-25.1655
eV
Raw total energy
-25.1655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.3384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1023_spg38

Decomposition

Si Zn

Computed at

2021-11-16 07:03:14

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: agm002024974).

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 agm002024974
data_agm002024974
_cell_length_a     10.32154
_cell_length_b     4.71935
_cell_length_c     2.61566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.41144
_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 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.71827 0.00000 0.00000 1.00000
  Si2 Si 0.28173 0.00000 0.00000 1.00000
  Si3 Si 0.21827 0.50000 0.00000 1.00000
  Si4 Si 0.78173 0.50000 0.00000 1.00000
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