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Sc2Be2AlFe5

Alexandria ALEX

Alex-ID: agm005143199 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Be2AlFe5
Alex-ID
agm005143199
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
253.38
ų
Cell a
3.4032
Å
Cell b
8.6287
Å
Cell c
8.6287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be2AlFe5
Sc
4.00 · 20.0%
Be
4.00 · 20.0%
Al
2.00 · 10.0%
Fe
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.1850
eV/atom
Corrected total energy
-136.0489
eV
Raw total energy
-136.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.0411
Total magnetisation
15.8914
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc2AlFe3 Be2Fe Sc(AlFe)6 ScFe2

Computed at

2022-07-14 15:06:36.874776

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: agm005143199).

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 agm005143199
data_agm005143199
_cell_length_a     3.40322
_cell_length_b     8.62865
_cell_length_c     8.62865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.38238
_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 0.67771 0.17771 1.00000
  Sc2 Sc 0.00000 0.32229 0.82229 1.00000
  Sc3 Sc 0.00000 0.17771 0.32229 1.00000
  Sc4 Sc 0.00000 0.82229 0.67771 1.00000
  Be1 Be 0.00000 0.11581 0.61581 1.00000
  Be2 Be 0.00000 0.88419 0.38419 1.00000
  Be3 Be 0.00000 0.61581 0.88419 1.00000
  Be4 Be 0.00000 0.38419 0.11581 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21473 0.06658 1.00000
  Fe2 Fe 0.50000 0.78527 0.93342 1.00000
  Fe3 Fe 0.50000 0.06658 0.78527 1.00000
  Fe4 Fe 0.50000 0.71473 0.43342 1.00000
  Fe5 Fe 0.50000 0.93342 0.21473 1.00000
  Fe6 Fe 0.50000 0.28527 0.56658 1.00000
  Fe7 Fe 0.50000 0.56658 0.71473 1.00000
  Fe8 Fe 0.50000 0.43342 0.28527 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
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