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HEAS Data Platform · Materials Science Database

Fe2SiNi8

Alexandria ALEX

Alex-ID: agm005988872 · Space group: C2/m (#12)

Basic Information

Formula
Fe2SiNi8
Alex-ID
agm005988872
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.17
ų
Cell a
3.5539
Å
Cell b
5.5667
Å
Cell c
6.5901
Å
α angle
104.60
°
β angle
105.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SiNi8
Fe
2.00 · 18.2%
Si
1.00 · 9.1%
Ni
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-70.4985
eV
Raw total energy
-70.4985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.8362
Total magnetisation
8.7383
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SiNi3 FeNi3 FeNi

Computed at

2023-09-30 03:00:53

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: agm005988872).

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 agm005988872
data_agm005988872
_cell_length_a     3.55394
_cell_length_b     5.56669
_cell_length_c     6.59009
_cell_angle_alpha  104.59636
_cell_angle_beta   105.64301
_cell_angle_gamma  90.00000
_cell_volume       121.17180
_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 0.22504 0.64320 0.45008 1.00000
  Fe2 Fe 0.77496 0.35680 0.54992 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.59115 0.44998 0.18230 1.00000
  Ni2 Ni 0.32045 0.09011 0.64090 1.00000
  Ni3 Ni 0.13782 0.18281 0.27563 1.00000
  Ni4 Ni 0.04392 0.72967 0.08784 1.00000
  Ni5 Ni 0.86218 0.81719 0.72437 1.00000
  Ni6 Ni 0.67955 0.90989 0.35910 1.00000
  Ni7 Ni 0.40885 0.55002 0.81770 1.00000
  Ni8 Ni 0.95608 0.27033 0.91216 1.00000
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