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ScMn2Al5Fe

Alexandria ALEX

Alex-ID: agm005178610 · Space group: Immm (#71)

Basic Information

Formula
ScMn2Al5Fe
Alex-ID
agm005178610
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.18
ų
Cell a
4.3493
Å
Cell b
5.6544
Å
Cell c
7.2130
Å
α angle
113.08
°
β angle
107.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMn2Al5Fe
Sc
1.00 · 11.1%
Mn
2.00 · 22.2%
Al
5.00 · 55.6%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4379
eV/atom
Formation energy
0.0630
eV/atom
Corrected total energy
-51.2940
eV
Raw total energy
-51.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.7821
Total magnetisation
6.5474
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Sc(MnAl2)4 ScAl2 Sc(Al2Fe)4 Mn2Al

Computed at

2023-01-06 13:21:27.173246

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: agm005178610).

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 agm005178610
data_agm005178610
_cell_length_a     4.34928
_cell_length_b     5.65439
_cell_length_c     7.21295
_cell_angle_alpha  113.07658
_cell_angle_beta   107.54718
_cell_angle_gamma  90.00000
_cell_volume       154.17879
_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 0.50000 0.00000 1.00000
  Mn1 Mn 0.18816 0.18816 0.37631 1.00000
  Mn2 Mn 0.81184 0.81184 0.62369 1.00000
  Al1 Al 0.65095 0.89563 0.30190 1.00000
  Al2 Al 0.34905 0.10437 0.69810 1.00000
  Al3 Al 0.34905 0.59372 0.69810 1.00000
  Al4 Al 0.65095 0.40628 0.30190 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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