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Sc8AlFe4

Alexandria ALEX

Alex-ID: agm005516580 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc8AlFe4
Alex-ID
agm005516580
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.85
ų
Cell a
7.1981
Å
Cell b
7.1981
Å
Cell c
7.1981
Å
α angle
98.34
°
β angle
98.34
°
γ angle
135.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8AlFe4
Sc
8.00 · 61.5%
Fe
4.00 · 30.8%
Al
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2794
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-87.3786
eV
Raw total energy
-87.3786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9803
Total magnetisation
3.9065
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Sc12Al3Fe2 Sc3Fe ScFe2

Computed at

2023-05-21 16:55:10

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: agm005516580).

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 agm005516580
data_agm005516580
_cell_length_a     7.19812
_cell_length_b     7.19812
_cell_length_c     7.19812
_cell_angle_alpha  98.33697
_cell_angle_beta   98.33697
_cell_angle_gamma  135.23581
_cell_volume       242.84632
_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 0.68065 0.00000 0.68065 1.00000
  Sc2 Sc 0.31935 1.00000 0.31935 1.00000
  Sc3 Sc 0.00000 0.68065 0.68065 1.00000
  Sc4 Sc 1.00000 0.31935 0.31935 1.00000
  Sc5 Sc 0.71184 0.50000 0.21184 1.00000
  Sc6 Sc 0.28816 0.50000 0.78816 1.00000
  Sc7 Sc 0.50000 0.71184 0.21184 1.00000
  Sc8 Sc 0.50000 0.28816 0.78816 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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