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SmFe2Co

Alexandria ALEX

Alex-ID: agm005778874 · Space group: R-3m (#166)

Basic Information

Formula
SmFe2Co
Alex-ID
agm005778874
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.51
ų
Cell a
5.1322
Å
Cell b
5.1322
Å
Cell c
8.7379
Å
α angle
72.92
°
β angle
72.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe2Co
Sm
3.00 · 25.0%
Fe
6.00 · 50.0%
Co
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.0308
eV/atom
Corrected total energy
-86.6881
eV
Raw total energy
-86.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.3344
Total magnetisation
16.4551
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

Fe SmCo

Computed at

2023-07-12 00:22:40.496286

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: agm005778874).

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 agm005778874
data_agm005778874
_cell_length_a     5.13224
_cell_length_b     5.13224
_cell_length_c     8.73792
_cell_angle_alpha  72.92183
_cell_angle_beta   72.92183
_cell_angle_gamma  60.00000
_cell_volume       187.51045
_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 0.85771 0.85771 0.42688 1.00000
  Sm2 Sm 0.14229 0.14229 0.57312 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.42070 0.42070 0.24175 1.00000
  Fe2 Fe 0.91684 0.42070 0.24175 1.00000
  Fe3 Fe 0.42070 0.91684 0.24175 1.00000
  Fe4 Fe 0.57930 0.57930 0.75825 1.00000
  Fe5 Fe 0.57930 0.08316 0.75825 1.00000
  Fe6 Fe 0.08316 0.57930 0.75825 1.00000
  Co1 Co 0.66871 0.66871 0.99386 1.00000
  Co2 Co 0.33129 0.33129 0.00614 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
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