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Sm6MgFe2

Alexandria ALEX

Alex-ID: agm005705654 · Space group: Immm (#71)

Basic Information

Formula
Sm6MgFe2
Alex-ID
agm005705654
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.18
ų
Cell a
8.6252
Å
Cell b
8.6252
Å
Cell c
8.6252
Å
α angle
107.05
°
β angle
109.83
°
γ angle
111.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6MgFe2
Sm
12.00 · 66.7%
Mg
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-93.3719
eV
Raw total energy
-93.3719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
21.0572
Total magnetisation
4.0863
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sm SmMg Fe

Computed at

2023-07-08 16:50:21.257542

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: agm005705654).

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 agm005705654
data_agm005705654
_cell_length_a     8.62519
_cell_length_b     8.62519
_cell_length_c     8.62519
_cell_angle_alpha  107.05124
_cell_angle_beta   109.83329
_cell_angle_gamma  111.56082
_cell_volume       493.17616
_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 0.52257 0.71004 0.81253 1.00000
  Sm2 Sm 0.47743 0.28996 0.18747 1.00000
  Sm3 Sm 0.10249 0.28996 0.81253 1.00000
  Sm4 Sm 0.89751 0.71004 0.18747 1.00000
  Sm5 Sm 0.78482 0.77456 0.55938 1.00000
  Sm6 Sm 0.21518 0.22544 0.44062 1.00000
  Sm7 Sm 0.21518 0.77456 0.98974 1.00000
  Sm8 Sm 0.78482 0.22544 0.01026 1.00000
  Sm9 Sm 0.70217 0.39347 0.69130 1.00000
  Sm10 Sm 0.29783 0.60653 0.30870 1.00000
  Sm11 Sm 0.29783 0.98914 0.69130 1.00000
  Sm12 Sm 0.70217 0.01086 0.30870 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.39408 0.89408 1.00000
  Fe2 Fe 0.50000 0.60592 0.10592 1.00000
  Fe3 Fe 0.61224 0.00000 0.61224 1.00000
  Fe4 Fe 0.38776 1.00000 0.38776 1.00000
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