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ScFe2

Alexandria ALEX

Alex-ID: agm005444961 · Space group: Cmcm (#63)

Basic Information

Formula
ScFe2
Alex-ID
agm005444961
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
88.43
ų
Cell a
6.6645
Å
Cell b
6.6645
Å
Cell c
4.2562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.11
°

Composition

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

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-46.6622
eV
Raw total energy
-46.6622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
3.6524
Total magnetisation
7.8162
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

ScFe2

Computed at

2023-03-21 20:34:06.708446

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: agm005444961).

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 agm005444961
data_agm005444961
_cell_length_a     6.66453
_cell_length_b     6.66453
_cell_length_c     4.25621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.11091
_cell_volume       88.42736
_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 0.41653 0.58347 0.75000 1.00000
  Sc2 Sc 0.58347 0.41653 0.25000 1.00000
  Fe1 Fe 0.74645 0.25355 0.75000 1.00000
  Fe2 Fe 0.88657 0.11343 0.25000 1.00000
  Fe3 Fe 0.11343 0.88657 0.75000 1.00000
  Fe4 Fe 0.25355 0.74645 0.25000 1.00000
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