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ZnSi4

Alexandria ALEX

Alex-ID: agm005407668 · Space group: I4/mmm (#139)

Basic Information

Formula
ZnSi4
Alex-ID
agm005407668
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.59
ų
Cell a
5.4017
Å
Cell b
5.4017
Å
Cell c
5.4017
Å
α angle
131.09
°
β angle
131.09
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSi4
Zn
1.00 · 20.0%
Si
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
0.3366
eV/atom
Corrected total energy
-21.2873
eV
Raw total energy
-21.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
2.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

Si Zn

Computed at

2023-03-17 21:16:53.603735

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: agm005407668).

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 agm005407668
data_agm005407668
_cell_length_a     5.40171
_cell_length_b     5.40171
_cell_length_c     5.40171
_cell_angle_alpha  131.09249
_cell_angle_beta   131.09249
_cell_angle_gamma  71.66618
_cell_volume       87.58754
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Si3 Si 0.63307 0.63307 0.00000 1.00000
  Si4 Si 0.36693 0.36693 0.00000 1.00000
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