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Fe3Si2Ni3

Alexandria ALEX

Alex-ID: agm005496653 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Fe3Si2Ni3
Alex-ID
agm005496653
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
88.61
ų
Cell a
3.4296
Å
Cell b
3.6335
Å
Cell c
7.1109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Si2Ni3
Fe
3.00 · 37.5%
Si
2.00 · 25.0%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-56.1135
eV
Raw total energy
-56.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.4211
Total magnetisation
6.3412
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Fe3Si SiNi2 Fe

Computed at

2023-03-19 04:10:41.088678

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: agm005496653).

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 agm005496653
data_agm005496653
_cell_length_a     3.42955
_cell_length_b     3.63352
_cell_length_c     7.11090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.61154
_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
  Fe1 Fe 0.50000 0.50000 0.25400 1.00000
  Fe2 Fe 0.50000 0.50000 0.74600 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.24678 1.00000
  Si2 Si 0.00000 0.00000 0.75322 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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