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ZnFeSi2

Alexandria ALEX

Alex-ID: agm002019937 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnFeSi2
Alex-ID
agm002019937
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
117.53
ų
Cell a
4.5413
Å
Cell b
3.8255
Å
Cell c
6.7833
Å
α angle
90.00
°
β angle
94.15
°
γ angle
90.00
°

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
0.1851
eV/atom
Formation energy
-0.1482
eV/atom
Corrected total energy
-42.3596
eV
Raw total energy
-42.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
3.0411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6558_spg11

Decomposition

FeSi2 Zn

Computed at

2021-11-13 07:09:17.385416

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: agm002019937).

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 agm002019937
data_agm002019937
_cell_length_a     4.54127
_cell_length_b     3.82547
_cell_length_c     6.78328
_cell_angle_alpha  90.00000
_cell_angle_beta   94.15244
_cell_angle_gamma  90.00000
_cell_volume       117.53306
_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 0.69119 0.25000 0.92427 1.00000
  Zn2 Zn 0.30881 0.75000 0.07573 1.00000
  Fe1 Fe 0.85677 0.25000 0.58533 1.00000
  Fe2 Fe 0.14323 0.75000 0.41467 1.00000
  Si1 Si 0.97097 0.25000 0.24720 1.00000
  Si2 Si 0.02903 0.75000 0.75280 1.00000
  Si3 Si 0.35904 0.25000 0.56055 1.00000
  Si4 Si 0.64096 0.75000 0.43945 1.00000
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