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ScFe2

Alexandria ALEX

Alex-ID: agm005443445 · Space group: C2/m (#12)

Basic Information

Formula
ScFe2
Alex-ID
agm005443445
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.41
ų
Cell a
5.0397
Å
Cell b
5.0397
Å
Cell c
5.9215
Å
α angle
73.29
°
β angle
73.29
°
γ angle
37.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe2
Sc
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3561
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-46.0076
eV
Raw total energy
-46.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.4114
Total magnetisation
7.2810
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

ScFe2

Computed at

2023-03-21 20:50:09.680102

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: agm005443445).

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 agm005443445
data_agm005443445
_cell_length_a     5.03971
_cell_length_b     5.03971
_cell_length_c     5.92147
_cell_angle_alpha  73.28829
_cell_angle_beta   73.28829
_cell_angle_gamma  37.08026
_cell_volume       86.40812
_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 0.98715 0.98715 0.52737 1.00000
  Sc2 Sc 0.29054 0.29054 0.91719 1.00000
  Fe1 Fe 0.98256 0.98256 0.05665 1.00000
  Fe2 Fe 0.63895 0.63895 0.22250 1.00000
  Fe3 Fe 0.29530 0.29530 0.38731 1.00000
  Fe4 Fe 0.63884 0.63884 0.72232 1.00000
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