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ZnSi5

Alexandria ALEX

Alex-ID: agm005451031 · Space group: Amm2 (#38)

Basic Information

Formula
ZnSi5
Alex-ID
agm005451031
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
94.84
ų
Cell a
5.8694
Å
Cell b
5.8694
Å
Cell c
4.7879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSi5
Zn
1.00 · 16.7%
Si
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3398
eV/atom
Formation energy
0.3398
eV/atom
Corrected total energy
-26.3548
eV
Raw total energy
-26.3548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
1.4107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_543_spg38

Decomposition

Si Zn

Computed at

2023-03-21 22:44:57.808441

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: agm005451031).

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 agm005451031
data_agm005451031
_cell_length_a     5.86939
_cell_length_b     5.86939
_cell_length_c     4.78788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.90236
_cell_volume       94.83652
_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 0.02089 0.97911 0.00000 1.00000
  Si1 Si 0.75535 0.24465 0.50000 1.00000
  Si2 Si 0.69320 0.30680 0.00000 1.00000
  Si3 Si 0.42669 0.57331 0.50000 1.00000
  Si4 Si 0.34951 0.65049 0.00000 1.00000
  Si5 Si 0.08770 0.91230 0.50000 1.00000
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