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Zn4Si

Alexandria ALEX

Alex-ID: agm005407673 · Space group: I4/m (#87)

Basic Information

Formula
Zn4Si
Alex-ID
agm005407673
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
75.99
ų
Cell a
4.8264
Å
Cell b
4.8264
Å
Cell c
4.8264
Å
α angle
99.38
°
β angle
99.38
°
γ angle
132.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Si
Zn
4.00 · 80.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.1539
eV/atom
Corrected total energy
-9.7662
eV
Raw total energy
-9.7662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1200
eV
DOS at Fermi level
1.2719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Si Zn

Computed at

2023-03-17 21:25:02.118155

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: agm005407673).

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 agm005407673
data_agm005407673
_cell_length_a     4.82640
_cell_length_b     4.82640
_cell_length_c     4.82640
_cell_angle_alpha  99.38281
_cell_angle_beta   99.38281
_cell_angle_gamma  132.37190
_cell_volume       75.98792
_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 0.79989 0.40048 0.20037 1.00000
  Zn2 Zn 0.40048 0.20011 0.60059 1.00000
  Zn3 Zn 0.20011 0.59952 0.79963 1.00000
  Zn4 Zn 0.59952 0.79989 0.39941 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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