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Fe2Ni2Sn

Alexandria ALEX

Alex-ID: agm002371680 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2Ni2Sn
Alex-ID
agm002371680
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
69.35
ų
Cell a
2.7287
Å
Cell b
3.9719
Å
Cell c
6.7010
Å
α angle
107.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni2Sn
Ni
2.00 · 40.0%
Sn
1.00 · 20.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2808
eV/atom
Formation energy
0.1385
eV/atom
Corrected total energy
-31.8037
eV
Raw total energy
-31.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.7315
Total magnetisation
6.6392
μB

Additional Information

Prototype ID

AB2C2_181_spg10

Decomposition

Ni3Sn2 FeNi Fe

Computed at

2023-03-25 10:49:15.727790

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: agm002371680).

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 agm002371680
data_agm002371680
_cell_length_a     2.72868
_cell_length_b     3.97187
_cell_length_c     6.70095
_cell_angle_alpha  107.26447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       69.35264
_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 0.00000 0.19830 0.39667 1.00000
  Ni2 Ni 0.00000 0.80170 0.60333 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.63325 0.26695 1.00000
  Fe2 Fe 0.50000 0.36675 0.73305 1.00000
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