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ZnFeSi2

Alexandria ALEX

Alex-ID: agm002019934 · Space group: P-1 (#2)

Basic Information

Formula
ZnFeSi2
Alex-ID
agm002019934
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.23
ų
Cell a
4.0444
Å
Cell b
4.4878
Å
Cell c
6.2419
Å
α angle
73.76
°
β angle
84.28
°
γ angle
88.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFeSi2
Zn
2.00 · 25.0%
Fe
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-42.2638
eV
Raw total energy
-42.2638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3119
eV
DOS at Fermi level
1.7761
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_6557_spg2

Decomposition

FeSi2 Zn

Computed at

2021-11-13 07:09:39.577116

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: agm002019934).

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 agm002019934
data_agm002019934
_cell_length_a     4.04436
_cell_length_b     4.48782
_cell_length_c     6.24186
_cell_angle_alpha  73.76098
_cell_angle_beta   84.27852
_cell_angle_gamma  88.40588
_cell_volume       108.23023
_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 0.17218 0.73850 0.04352 1.00000
  Zn2 Zn 0.82782 0.26150 0.95648 1.00000
  Fe1 Fe 0.23128 0.08946 0.62052 1.00000
  Fe2 Fe 0.76872 0.91054 0.37948 1.00000
  Si1 Si 0.28930 0.18492 0.23339 1.00000
  Si2 Si 0.71070 0.81508 0.76661 1.00000
  Si3 Si 0.24701 0.63636 0.51989 1.00000
  Si4 Si 0.75299 0.36364 0.48011 1.00000
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