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ScFe5

Alexandria ALEX

Alex-ID: agm002314014 · Space group: P6/mmm (#191)

Basic Information

Formula
ScFe5
Alex-ID
agm002314014
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
80.00
ų
Cell a
3.9447
Å
Cell b
4.8392
Å
Cell c
4.8392
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe5
Sc
1.00 · 16.7%
Fe
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-0.0587
eV/atom
Corrected total energy
-48.9974
eV
Raw total energy
-48.9974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3620
Total magnetisation
9.0930
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

ScFe2 Fe

Computed at

2018-09-14 05:21:06

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: agm002314014).

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 agm002314014
data_agm002314014
_cell_length_a     3.94470
_cell_length_b     4.83916
_cell_length_c     4.83916
_cell_angle_alpha  60.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.99923
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.33333 0.33333 1.00000
  Fe3 Fe 0.00000 0.66667 0.66667 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  Fe5 Fe 0.50000 0.50000 0.00000 1.00000
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