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SmFe2Co3

Alexandria ALEX

Alex-ID: agm005705064 · Space group: Cmcm (#63)

Basic Information

Formula
SmFe2Co3
Alex-ID
agm005705064
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
177.22
ų
Cell a
4.6722
Å
Cell b
6.2144
Å
Cell c
6.2144
Å
α angle
100.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe2Co3
Sm
2.00 · 16.7%
Fe
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-85.8771
eV
Raw total energy
-85.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.0823
Total magnetisation
13.5257
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Sm2Fe2Co15 Fe4Co3 SmCo

Computed at

2023-08-17 17:50:04.119576

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: agm005705064).

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 agm005705064
data_agm005705064
_cell_length_a     4.67219
_cell_length_b     6.21443
_cell_length_c     6.21442
_cell_angle_alpha  100.83570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.21843
_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 0.25000 0.31352 0.31352 1.00000
  Sm2 Sm 0.75000 0.68648 0.68648 1.00000
  Fe1 Fe 0.50000 0.78643 0.21357 1.00000
  Fe2 Fe 0.00000 0.78643 0.21357 1.00000
  Fe3 Fe 0.00000 0.21357 0.78643 1.00000
  Fe4 Fe 0.50000 0.21357 0.78643 1.00000
  Co1 Co 0.75000 0.46173 0.06154 1.00000
  Co2 Co 0.75000 0.06154 0.46173 1.00000
  Co3 Co 0.25000 0.53827 0.93846 1.00000
  Co4 Co 0.75000 0.06467 0.06467 1.00000
  Co5 Co 0.25000 0.93533 0.93533 1.00000
  Co6 Co 0.25000 0.93846 0.53827 1.00000
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