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Sm6AlFe2

Alexandria ALEX

Alex-ID: agm005808149 · Space group: Immm (#71)

Basic Information

Formula
Sm6AlFe2
Alex-ID
agm005808149
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
468.32
ų
Cell a
8.4807
Å
Cell b
8.4807
Å
Cell c
8.4807
Å
α angle
106.29
°
β angle
112.02
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AlFe2
Sm
12.00 · 66.7%
Al
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.0531
eV/atom
Corrected total energy
-98.9796
eV
Raw total energy
-98.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.6668
Total magnetisation
2.0189
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

SmAlFe2 Sm

Computed at

2023-07-06 11:30:26.285166

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: agm005808149).

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 agm005808149
data_agm005808149
_cell_length_a     8.48066
_cell_length_b     8.48066
_cell_length_c     8.48066
_cell_angle_alpha  106.28513
_cell_angle_beta   112.01985
_cell_angle_gamma  110.16070
_cell_volume       468.32120
_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
  Sm1 Sm 0.53870 0.81709 0.72161 1.00000
  Sm2 Sm 0.46130 0.18291 0.27839 1.00000
  Sm3 Sm 0.09547 0.81709 0.27839 1.00000
  Sm4 Sm 0.90453 0.18291 0.72161 1.00000
  Sm5 Sm 0.80160 0.04005 0.23845 1.00000
  Sm6 Sm 0.19840 0.95995 0.76155 1.00000
  Sm7 Sm 0.19840 0.43685 0.23845 1.00000
  Sm8 Sm 0.80160 0.56315 0.76155 1.00000
  Sm9 Sm 0.68845 0.32777 0.01622 1.00000
  Sm10 Sm 0.31155 0.67223 0.98378 1.00000
  Sm11 Sm 0.31155 0.32777 0.63932 1.00000
  Sm12 Sm 0.68845 0.67223 0.36068 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.10794 0.60794 1.00000
  Fe2 Fe 0.50000 0.89206 0.39206 1.00000
  Fe3 Fe 0.68259 0.68259 1.00000 1.00000
  Fe4 Fe 0.31741 0.31741 0.00000 1.00000
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