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ScFeNi2

Alexandria ALEX

Alex-ID: agm002354875 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScFeNi2
Alex-ID
agm002354875
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
114.76
ų
Cell a
4.0313
Å
Cell b
4.0313
Å
Cell c
8.1538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFeNi2
Sc
2.00 · 25.0%
Ni
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.2314
eV/atom
Corrected total energy
-54.5753
eV
Raw total energy
-54.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
3.8275
Total magnetisation
6.4924
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

ScNi2 Fe

Computed at

2019-02-07 13:49:11

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: agm002354875).

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 agm002354875
data_agm002354875
_cell_length_a     4.03134
_cell_length_b     4.03134
_cell_length_c     8.15381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.75993
_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
  Sc1 Sc 0.33333 0.66667 0.25000 1.00000
  Sc2 Sc 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.33333 0.66667 0.92463 1.00000
  Ni2 Ni 0.66667 0.33333 0.07537 1.00000
  Ni3 Ni 0.66667 0.33333 0.42463 1.00000
  Ni4 Ni 0.33333 0.66667 0.57537 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
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