Navigation

HEAS Data Platform · Materials Science Database

SmFe3Co2

Alexandria ALEX

Alex-ID: agm033482007 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SmFe3Co2
Alex-ID
agm033482007
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.68
ų
Cell a
5.0612
Å
Cell b
5.0612
Å
Cell c
3.9401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe3Co2
Sm
1.00 · 16.7%
Fe
3.00 · 50.0%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.0617
eV/atom
Corrected total energy
-44.7293
eV
Raw total energy
-44.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.2260
Total magnetisation
9.8476
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Fe4Co Fe2Co SmCo

Computed at

2024-09-13 13:57:19.266870

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: agm033482007).

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 agm033482007
data_agm033482007
_cell_length_a     5.06121
_cell_length_b     5.06121
_cell_length_c     3.94006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68554
_cell_volume       87.68193
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.16845 0.83155 0.00000 1.00000
  Fe2 Fe 0.83155 0.16845 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
Get direct link