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Sc2Fe

Alexandria ALEX

Alex-ID: agm002313643 · Space group: P-62m (#189)

Basic Information

Formula
Sc2Fe
Alex-ID
agm002313643
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
165.98
ų
Cell a
3.6719
Å
Cell b
7.2245
Å
Cell c
7.2245
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Fe
Sc
6.00 · 66.7%
Fe
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.0453
eV/atom
Corrected total energy
-63.7854
eV
Raw total energy
-63.7854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8365
Total magnetisation
0.5630
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Sc3Fe ScFe2

Computed at

2019-01-06 15:32:31

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: agm002313643).

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 agm002313643
data_agm002313643
_cell_length_a     3.67192
_cell_length_b     7.22454
_cell_length_c     7.22454
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.97576
_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 0.74651 0.74651 1.00000
  Sc2 Sc 0.00000 0.25349 1.00000 1.00000
  Sc3 Sc 0.00000 1.00000 0.25349 1.00000
  Sc4 Sc 0.50000 0.00000 0.59187 1.00000
  Sc5 Sc 0.50000 0.59187 0.00000 1.00000
  Sc6 Sc 0.50000 0.40813 0.40813 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.66667 0.33333 1.00000
  Fe3 Fe 0.00000 0.33333 0.66667 1.00000
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