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Sc4Al16Fe3

Alexandria ALEX

Alex-ID: agm005586342 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4Al16Fe3
Alex-ID
agm005586342
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
380.49
ų
Cell a
5.9007
Å
Cell b
5.9007
Å
Cell c
10.9277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Al16Fe3
Sc
4.00 · 17.4%
Al
16.00 · 69.6%
Fe
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.3972
eV/atom
Corrected total energy
-119.7780
eV
Raw total energy
-119.7780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.8613
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

A3B4C16_6_spg123

Decomposition

Al13Fe4 ScAl3 Sc(Al2Fe)4

Computed at

2023-06-09 01:49:57.716110

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: agm005586342).

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 agm005586342
data_agm005586342
_cell_length_a     5.90072
_cell_length_b     5.90072
_cell_length_c     10.92771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.48598
_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 0.50000 0.00000 0.80905 1.00000
  Sc2 Sc 0.00000 0.50000 0.19095 1.00000
  Sc3 Sc 0.00000 0.50000 0.80905 1.00000
  Sc4 Sc 0.50000 0.00000 0.19095 1.00000
  Al1 Al 0.00000 0.00000 0.78966 1.00000
  Al2 Al 0.27423 0.27423 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.80598 1.00000
  Al4 Al 0.72577 0.27423 0.00000 1.00000
  Al5 Al 0.50000 0.50000 0.19402 1.00000
  Al6 Al 0.72577 0.72577 0.00000 1.00000
  Al7 Al 0.00000 0.00000 0.21034 1.00000
  Al8 Al 0.75027 0.75027 0.61844 1.00000
  Al9 Al 0.75027 0.24973 0.38156 1.00000
  Al10 Al 0.24973 0.24973 0.61844 1.00000
  Al11 Al 0.24973 0.75027 0.38156 1.00000
  Al12 Al 0.27423 0.72577 0.00000 1.00000
  Al13 Al 0.75027 0.75027 0.38156 1.00000
  Al14 Al 0.75027 0.24973 0.61844 1.00000
  Al15 Al 0.24973 0.24973 0.38156 1.00000
  Al16 Al 0.24973 0.75027 0.61844 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
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