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ScFe

Alexandria ALEX

Alex-ID: agm005492704 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScFe
Alex-ID
agm005492704
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
137.16
ų
Cell a
4.7053
Å
Cell b
4.7053
Å
Cell c
7.1537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe
Sc
4.00 · 50.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5147
eV/atom
Formation energy
0.3092
eV/atom
Corrected total energy
-56.7030
eV
Raw total energy
-56.7030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1930
Total magnetisation
6.9231
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Sc3Fe ScFe2

Computed at

2023-03-19 03:54:10.708795

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: agm005492704).

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 agm005492704
data_agm005492704
_cell_length_a     4.70533
_cell_length_b     4.70533
_cell_length_c     7.15372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.16490
_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 0.25000 1.00000
  Sc2 Sc 0.00000 0.00000 0.75000 1.00000
  Sc3 Sc 0.33333 0.66667 0.75000 1.00000
  Sc4 Sc 0.66667 0.33333 0.25000 1.00000
  Fe1 Fe 0.33333 0.66667 0.09351 1.00000
  Fe2 Fe 0.66667 0.33333 0.59351 1.00000
  Fe3 Fe 0.66667 0.33333 0.90649 1.00000
  Fe4 Fe 0.33333 0.66667 0.40649 1.00000
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