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Sc4AlFe

Alexandria ALEX

Alex-ID: agm005809227 · Space group: C2/c (#15)

Basic Information

Formula
Sc4AlFe
Alex-ID
agm005809227
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.72
ų
Cell a
5.5377
Å
Cell b
8.2706
Å
Cell c
7.1667
Å
α angle
115.50
°
β angle
99.65
°
γ angle
112.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4AlFe
Sc
8.00 · 66.7%
Al
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.2027
eV/atom
Corrected total energy
-77.5016
eV
Raw total energy
-77.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
13.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sc8Al3Fe Sc12Al3Fe2 ScFe2

Computed at

2023-07-27 03:35:26.545436

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: agm005809227).

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 agm005809227
data_agm005809227
_cell_length_a     5.53770
_cell_length_b     8.27061
_cell_length_c     7.16672
_cell_angle_alpha  115.50332
_cell_angle_beta   99.64945
_cell_angle_gamma  112.27597
_cell_volume       251.71956
_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 0.08777 0.20515 0.84401 1.00000
  Sc2 Sc 0.77501 0.72633 0.66854 1.00000
  Sc3 Sc 0.25624 0.63887 0.84402 1.00000
  Sc4 Sc 0.39353 0.94221 0.66854 1.00000
  Sc5 Sc 0.60647 0.05779 0.33146 1.00000
  Sc6 Sc 0.74376 0.36113 0.15598 1.00000
  Sc7 Sc 0.22499 0.27367 0.33146 1.00000
  Sc8 Sc 0.91223 0.79485 0.15599 1.00000
  Al1 Al 0.37677 0.62677 0.25354 1.00000
  Al2 Al 0.62323 0.37323 0.74646 1.00000
  Fe1 Fe 0.24838 0.99838 0.99677 1.00000
  Fe2 Fe 0.75162 0.00162 0.00323 1.00000
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