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ScFe3Ni2

Alexandria ALEX

Alex-ID: agm034358396 · Space group: Cmmm (#65)

Basic Information

Formula
ScFe3Ni2
Alex-ID
agm034358396
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.02
ų
Cell a
4.8346
Å
Cell b
4.8346
Å
Cell c
3.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe3Ni2
Sc
1.00 · 16.7%
Fe
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-44.0963
eV
Raw total energy
-44.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.8997
Total magnetisation
8.0245
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

ScNi2 Fe

Computed at

2024-09-13 13:11:24.972146

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: agm034358396).

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 agm034358396
data_agm034358396
_cell_length_a     4.83458
_cell_length_b     4.83458
_cell_length_c     3.96532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.04778
_cell_volume       81.02412
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.83957 0.16043 0.00000 1.00000
  Fe3 Fe 0.16043 0.83957 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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