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SmFe12

Alexandria ALEX

Alex-ID: agm005222736 · Space group: I4/mmm (#139)

Basic Information

Formula
SmFe12
Alex-ID
agm005222736
Elements
2
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.25
ų
Cell a
6.6988
Å
Cell b
6.6988
Å
Cell c
6.6988
Å
α angle
96.02
°
β angle
96.02
°
γ angle
142.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe12
Sm
1.00 · 7.7%
Fe
12.00 · 92.3%

Energy & Stability

Energy above hull
0.2652
eV/atom
Formation energy
0.2652
eV/atom
Corrected total energy
-102.8284
eV
Raw total energy
-102.8284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.2205
Total magnetisation
28.0819
μB

Additional Information

Prototype ID

AB12_5_spg139

Decomposition

Fe Sm

Computed at

2023-05-06 13:10:30.608003

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: agm005222736).

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 agm005222736
data_agm005222736
_cell_length_a     6.69877
_cell_length_b     6.69877
_cell_length_c     6.69877
_cell_angle_alpha  96.01790
_cell_angle_beta   96.01790
_cell_angle_gamma  142.21558
_cell_volume       174.25234
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.26277 0.50000 0.76277 1.00000
  Fe2 Fe 0.50000 0.26277 0.76277 1.00000
  Fe3 Fe 0.73723 0.50000 0.23723 1.00000
  Fe4 Fe 0.50000 0.73723 0.23723 1.00000
  Fe5 Fe 0.22533 0.22533 0.45067 1.00000
  Fe6 Fe 0.77467 0.22533 0.00000 1.00000
  Fe7 Fe 0.77467 0.77467 0.54933 1.00000
  Fe8 Fe 0.22533 0.77467 0.00000 1.00000
  Fe9 Fe 0.36604 0.00000 0.36604 1.00000
  Fe10 Fe 0.00000 0.36604 0.36604 1.00000
  Fe11 Fe 0.63396 0.00000 0.63396 1.00000
  Fe12 Fe 0.00000 0.63396 0.63396 1.00000
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