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Sm2Fe3Co

Alexandria ALEX

Alex-ID: agm033367478 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm2Fe3Co
Alex-ID
agm033367478
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
200.20
ų
Cell a
5.2191
Å
Cell b
5.2191
Å
Cell c
8.4868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Fe3Co
Sm
4.00 · 33.3%
Fe
6.00 · 50.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-83.9324
eV
Raw total energy
-83.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
12.9986
Total magnetisation
13.7922
μB

Additional Information

Prototype ID

AB2C3_631_spg194

Decomposition

Sm5Co2 Fe SmCo

Computed at

2025-04-13 20:46:36

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: agm033367478).

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 agm033367478
data_agm033367478
_cell_length_a     5.21909
_cell_length_b     5.21909
_cell_length_c     8.48676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.19880
_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 0.66667 0.33333 0.93979 1.00000
  Sm2 Sm 0.33333 0.66667 0.43979 1.00000
  Sm3 Sm 0.66667 0.33333 0.56021 1.00000
  Sm4 Sm 0.33333 0.66667 0.06021 1.00000
  Fe1 Fe 0.16218 0.83782 0.75000 1.00000
  Fe2 Fe 0.83782 0.67564 0.25000 1.00000
  Fe3 Fe 0.32436 0.16218 0.25000 1.00000
  Fe4 Fe 0.67564 0.83782 0.75000 1.00000
  Fe5 Fe 0.16218 0.32436 0.75000 1.00000
  Fe6 Fe 0.83782 0.16218 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
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