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FeSiNi6

Alexandria ALEX

Alex-ID: agm005757474 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
FeSiNi6
Alex-ID
agm005757474
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.56
ų
Cell a
6.1089
Å
Cell b
6.1089
Å
Cell c
9.9593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSiNi6
Fe
4.00 · 12.5%
Si
4.00 · 12.5%
Ni
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-202.3440
eV
Raw total energy
-202.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
24.1823
Total magnetisation
20.9188
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

SiNi3 FeNi3

Computed at

2023-07-25 03:26:41.409897

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: agm005757474).

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 agm005757474
data_agm005757474
_cell_length_a     6.10887
_cell_length_b     6.10887
_cell_length_c     9.95929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.39854
_cell_volume       350.56440
_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 0.74573 0.25427 0.00000 1.00000
  Fe2 Fe 0.25427 0.74573 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.75081 1.00000
  Fe4 Fe 0.50000 0.50000 0.24919 1.00000
  Si1 Si 0.74568 0.25432 0.50000 1.00000
  Si2 Si 0.25432 0.74568 0.50000 1.00000
  Si3 Si 0.00000 0.00000 0.75049 1.00000
  Si4 Si 0.00000 0.00000 0.24951 1.00000
  Ni1 Ni 0.75021 0.24979 0.74813 1.00000
  Ni2 Ni 0.12287 0.37257 0.87400 1.00000
  Ni3 Ni 0.87713 0.62743 0.87400 1.00000
  Ni4 Ni 0.24979 0.75021 0.74813 1.00000
  Ni5 Ni 0.62743 0.87713 0.87400 1.00000
  Ni6 Ni 0.37257 0.12287 0.87400 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.87727 0.62755 0.62381 1.00000
  Ni9 Ni 0.62755 0.87727 0.62381 1.00000
  Ni10 Ni 0.75021 0.24979 0.25187 1.00000
  Ni11 Ni 0.12273 0.37245 0.37619 1.00000
  Ni12 Ni 0.87727 0.62755 0.37619 1.00000
  Ni13 Ni 0.24979 0.75021 0.25187 1.00000
  Ni14 Ni 0.62755 0.87727 0.37619 1.00000
  Ni15 Ni 0.37245 0.12273 0.37619 1.00000
  Ni16 Ni 0.50000 0.50000 0.00000 1.00000
  Ni17 Ni 0.87713 0.62743 0.12600 1.00000
  Ni18 Ni 0.62743 0.87713 0.12600 1.00000
  Ni19 Ni 0.00000 0.00000 0.50000 1.00000
  Ni20 Ni 0.37245 0.12273 0.62381 1.00000
  Ni21 Ni 0.12273 0.37245 0.62381 1.00000
  Ni22 Ni 0.00000 0.00000 0.00000 1.00000
  Ni23 Ni 0.37257 0.12287 0.12600 1.00000
  Ni24 Ni 0.12287 0.37257 0.12600 1.00000
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