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Sc3Fe2Ni7

Alexandria ALEX

Alex-ID: agm024956455 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Fe2Ni7
Alex-ID
agm024956455
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.64
ų
Cell a
8.4451
Å
Cell b
8.4451
Å
Cell c
8.4451
Å
α angle
33.30
°
β angle
33.30
°
γ angle
33.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Fe2Ni7
Sc
3.00 · 25.0%
Fe
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.3827
eV/atom
Corrected total energy
-80.9992
eV
Raw total energy
-80.9992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4819
Total magnetisation
5.7915
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ScNi3 ScNi2 Fe

Computed at

2025-05-17 12:00:08

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: agm024956455).

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 agm024956455
data_agm024956455
_cell_length_a     8.44512
_cell_length_b     8.44512
_cell_length_c     8.44512
_cell_angle_alpha  33.30014
_cell_angle_beta   33.30014
_cell_angle_gamma  33.30014
_cell_volume       161.64494
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.13888 0.13888 0.13888 1.00000
  Sc3 Sc 0.86112 0.86112 0.86112 1.00000
  Fe1 Fe 0.33356 0.33356 0.33356 1.00000
  Fe2 Fe 0.66644 0.66644 0.66644 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08163 0.58385 0.58385 1.00000
  Ni3 Ni 0.58385 0.58385 0.08163 1.00000
  Ni4 Ni 0.58385 0.08163 0.58385 1.00000
  Ni5 Ni 0.91837 0.41615 0.41615 1.00000
  Ni6 Ni 0.41615 0.91837 0.41615 1.00000
  Ni7 Ni 0.41615 0.41615 0.91837 1.00000
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