Navigation

HEAS Data Platform · Materials Science Database

Sm2FeCo

Alexandria ALEX

Alex-ID: agm005677501 · Space group: R3m (#160)

Basic Information

Formula
Sm2FeCo
Alex-ID
agm005677501
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
94.71
ų
Cell a
3.9145
Å
Cell b
3.9152
Å
Cell c
7.4857
Å
α angle
74.78
°
β angle
74.84
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2FeCo
Sm
2.00 · 50.0%
Fe
1.00 · 25.0%
Co
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-25.2901
eV
Raw total energy
-25.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.9148
Total magnetisation
1.9258
μB

Additional Information

Prototype ID

ABC2_9_spg160

Decomposition

Sm5Co2 Fe SmCo

Computed at

2023-07-12 00:31:37.710482

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: agm005677501).

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 agm005677501
data_agm005677501
_cell_length_a     3.91454
_cell_length_b     3.91516
_cell_length_c     7.48573
_cell_angle_alpha  74.78010
_cell_angle_beta   74.84287
_cell_angle_gamma  60.00526
_cell_volume       94.70530
_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 0.89254 0.65640 0.55853 1.00000
  Sm2 Sm 0.71280 0.47488 0.09953 1.00000
  Fe1 Fe 0.47201 0.23491 0.82107 1.00000
  Co1 Co 0.13297 0.89578 0.83828 1.00000
Get direct link