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SmFeRu

Alexandria ALEX

Alex-ID: agm005691303 · Space group: Imma (#74)

Basic Information

Formula
SmFeRu
Alex-ID
agm005691303
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.32
ų
Cell a
5.2296
Å
Cell b
5.3056
Å
Cell c
5.3056
Å
α angle
61.97
°
β angle
60.47
°
γ angle
60.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFeRu
Sm
2.00 · 33.3%
Fe
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1295
eV/atom
Corrected total energy
-45.7010
eV
Raw total energy
-45.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.5851
Total magnetisation
4.8647
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Sm7Ru3 Fe SmRu2

Computed at

2023-06-17 07:52:47.429894

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: agm005691303).

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 agm005691303
data_agm005691303
_cell_length_a     5.22962
_cell_length_b     5.30556
_cell_length_c     5.30556
_cell_angle_alpha  61.96500
_cell_angle_beta   60.47233
_cell_angle_gamma  60.47232
_cell_volume       106.31931
_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 0.87384 0.37616 0.37616 1.00000
  Sm2 Sm 0.12616 0.62384 0.62384 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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