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Sm2Al10Fe7

Alexandria ALEX

Alex-ID: agm007988098 · Space group: Cm (#8)

Basic Information

Formula
Sm2Al10Fe7
Alex-ID
agm007988098
Elements
3
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
288.11
ų
Cell a
6.6374
Å
Cell b
6.6374
Å
Cell c
6.6693
Å
α angle
83.18
°
β angle
96.82
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al10Fe7
Sm
2.00 · 10.5%
Al
10.00 · 52.6%
Fe
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-113.3120
eV
Raw total energy
-113.3120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.0812
Total magnetisation
11.7079
μB

Additional Information

Prototype ID

A2B7C10_0_spg8

Decomposition

Sm(Al2Fe)4 SmAl2 Sm(AlFe)6

Computed at

2025-01-14 06:04:48

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: agm007988098).

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 agm007988098
data_agm007988098
_cell_length_a     6.63741
_cell_length_b     6.63741
_cell_length_c     6.66926
_cell_angle_alpha  83.18014
_cell_angle_beta   96.81986
_cell_angle_gamma  96.67963
_cell_volume       288.11190
_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 0.34523 0.65477 0.65160 1.00000
  Sm2 Sm 0.64980 0.35020 0.36570 1.00000
  Al1 Al 0.11041 0.88959 0.88761 1.00000
  Al2 Al 0.88042 0.11958 0.10372 1.00000
  Al3 Al 0.00118 0.30023 0.70761 1.00000
  Al4 Al 0.68094 0.67212 0.99306 1.00000
  Al5 Al 0.29766 0.99728 0.29891 1.00000
  Al6 Al 0.32788 0.31906 0.99306 1.00000
  Al7 Al 0.69977 0.99882 0.70761 1.00000
  Al8 Al 0.00272 0.70234 0.29891 1.00000
  Al9 Al 0.65451 0.84103 0.34407 1.00000
  Al10 Al 0.15897 0.34549 0.34407 1.00000
  Fe1 Fe 0.49494 0.99685 0.99699 1.00000
  Fe2 Fe 0.00006 0.99994 0.50052 1.00000
  Fe3 Fe 0.00315 0.50506 0.99699 1.00000
  Fe4 Fe 0.66383 0.33617 0.83408 1.00000
  Fe5 Fe 0.34123 0.15110 0.66283 1.00000
  Fe6 Fe 0.84890 0.65877 0.66283 1.00000
  Fe7 Fe 0.33584 0.66416 0.15098 1.00000
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