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Fe6SiNi2

Alexandria ALEX

Alex-ID: agm005754985 · Space group: C2/m (#12)

Basic Information

Formula
Fe6SiNi2
Alex-ID
agm005754985
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.75
ų
Cell a
5.4251
Å
Cell b
4.6076
Å
Cell c
6.1939
Å
α angle
95.05
°
β angle
98.60
°
γ angle
53.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6SiNi2
Fe
6.00 · 66.7%
Si
1.00 · 11.1%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5298
eV/atom
Formation energy
0.3465
eV/atom
Corrected total energy
-64.6482
eV
Raw total energy
-64.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
8.3612
Total magnetisation
15.6895
μB

Additional Information

Prototype ID

AB2C6_2372_spg12

Decomposition

SiNi2 Fe

Computed at

2023-07-12 22:35:46.644549

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: agm005754985).

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 agm005754985
data_agm005754985
_cell_length_a     5.42513
_cell_length_b     4.60757
_cell_length_c     6.19386
_cell_angle_alpha  95.04848
_cell_angle_beta   98.59650
_cell_angle_gamma  53.93384
_cell_volume       123.74538
_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 0.08470 0.40973 0.82261 1.00000
  Fe2 Fe 0.49443 0.59027 0.82261 1.00000
  Fe3 Fe 0.60912 1.00000 0.82268 1.00000
  Fe4 Fe 0.50557 0.40973 0.17739 1.00000
  Fe5 Fe 0.91530 0.59027 0.17739 1.00000
  Fe6 Fe 0.39088 0.00000 0.17732 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.31881 0.36238 0.50000 1.00000
  Ni2 Ni 0.68119 0.63762 0.50000 1.00000
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