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Sc5Fe

Alexandria ALEX

Alex-ID: agm005463929 · Space group: F-43m (#216)

Basic Information

Formula
Sc5Fe
Alex-ID
agm005463929
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
138.33
ų
Cell a
5.8051
Å
Cell b
5.8051
Å
Cell c
5.8051
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Fe
Sc
5.00 · 83.3%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6005
eV/atom
Formation energy
0.5297
eV/atom
Corrected total energy
-36.9420
eV
Raw total energy
-36.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.8931
Total magnetisation
3.2173
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Sc3Fe Sc

Computed at

2023-03-21 20:10:27.422755

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: agm005463929).

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 agm005463929
data_agm005463929
_cell_length_a     5.80511
_cell_length_b     5.80511
_cell_length_c     5.80511
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       138.33006
_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 0.62540 0.62540 0.12379 1.00000
  Sc2 Sc 0.25000 0.25000 0.25000 1.00000
  Sc3 Sc 0.62540 0.62540 0.62540 1.00000
  Sc4 Sc 0.12379 0.62540 0.62540 1.00000
  Sc5 Sc 0.62540 0.12379 0.62540 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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