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ScFe2

Alexandria ALEX

Alex-ID: agm005508765 · Space group: Pa-3 (#205)

Basic Information

Formula
ScFe2
Alex-ID
agm005508765
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
207.03
ų
Cell a
5.9158
Å
Cell b
5.9158
Å
Cell c
5.9158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe2
Sc
4.00 · 33.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
1.3686
eV/atom
Formation energy
1.0968
eV/atom
Corrected total energy
-79.8659
eV
Raw total energy
-79.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7084
Total magnetisation
15.8300
μB

Additional Information

Prototype ID

AB2_274_spg205

Decomposition

ScFe2

Computed at

2023-04-27 05:56:04

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: agm005508765).

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 agm005508765
data_agm005508765
_cell_length_a     5.91580
_cell_length_b     5.91580
_cell_length_c     5.91580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.03364
_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 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.11181 0.61181 0.88819 1.00000
  Fe2 Fe 0.11181 0.88819 0.38819 1.00000
  Fe3 Fe 0.38819 0.11181 0.88819 1.00000
  Fe4 Fe 0.38819 0.38819 0.38819 1.00000
  Fe5 Fe 0.61181 0.61181 0.61181 1.00000
  Fe6 Fe 0.61181 0.88819 0.11181 1.00000
  Fe7 Fe 0.88819 0.11181 0.61181 1.00000
  Fe8 Fe 0.88819 0.38819 0.11181 1.00000
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