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Fe2SiNi2

Alexandria ALEX

Alex-ID: agm003019558 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe2SiNi2
Alex-ID
agm003019558
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
121.03
ų
Cell a
5.7393
Å
Cell b
5.7393
Å
Cell c
3.6742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SiNi2
Ni
4.00 · 40.0%
Si
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4361
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-66.7707
eV
Raw total energy
-66.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7444
Total magnetisation
8.7005
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

SiNi2 Fe

Computed at

2023-03-26 20:37:25.416027

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: agm003019558).

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 agm003019558
data_agm003019558
_cell_length_a     5.73933
_cell_length_b     5.73933
_cell_length_c     3.67415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.02653
_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
  Ni1 Ni 0.15626 0.65626 0.50000 1.00000
  Ni2 Ni 0.65626 0.84374 0.50000 1.00000
  Ni3 Ni 0.84374 0.34374 0.50000 1.00000
  Ni4 Ni 0.34374 0.15626 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.36252 0.86252 0.00000 1.00000
  Fe2 Fe 0.86252 0.63748 0.00000 1.00000
  Fe3 Fe 0.63748 0.13748 0.00000 1.00000
  Fe4 Fe 0.13748 0.36252 0.00000 1.00000
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