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HEAS Data Platform · Materials Science Database

ScAl11Fe

Alexandria ALEX

Alex-ID: agm005703886 · Space group: C2/m (#12)

Basic Information

Formula
ScAl11Fe
Alex-ID
agm005703886
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.56
ų
Cell a
5.1074
Å
Cell b
7.0093
Å
Cell c
6.7634
Å
α angle
82.82
°
β angle
67.82
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAl11Fe
Sc
1.00 · 7.7%
Al
11.00 · 84.6%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-57.6970
eV
Raw total energy
-57.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
6.0252
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Al13Fe4 ScAl3 Al

Computed at

2023-06-29 14:00:16.970050

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: agm005703886).

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 agm005703886
data_agm005703886
_cell_length_a     5.10745
_cell_length_b     7.00931
_cell_length_c     6.76343
_cell_angle_alpha  82.81908
_cell_angle_beta   67.81626
_cell_angle_gamma  70.66659
_cell_volume       211.56229
_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
  Al1 Al 0.29007 0.22426 0.21083 1.00000
  Al2 Al 0.70993 0.77574 0.78917 1.00000
  Al3 Al 0.49910 0.77574 0.21083 1.00000
  Al4 Al 0.50090 0.22426 0.78917 1.00000
  Al5 Al 0.36275 0.63979 0.65799 1.00000
  Al6 Al 0.63725 0.36021 0.34201 1.00000
  Al7 Al 0.97926 0.36021 0.65799 1.00000
  Al8 Al 0.02074 0.63979 0.34201 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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