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Sm6Fe2Hg

Alexandria ALEX

Alex-ID: agm005707545 · Space group: Immm (#71)

Basic Information

Formula
Sm6Fe2Hg
Alex-ID
agm005707545
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
483.52
ų
Cell a
8.5686
Å
Cell b
8.5686
Å
Cell c
8.5686
Å
α angle
107.38
°
β angle
109.16
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Fe2Hg
Sm
12.00 · 66.7%
Fe
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-92.6698
eV
Raw total energy
-92.6698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
20.0649
Total magnetisation
3.4974
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sm6Fe13Hg Sm2Hg Sm

Computed at

2023-07-07 01:44:22.739098

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: agm005707545).

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 agm005707545
data_agm005707545
_cell_length_a     8.56856
_cell_length_b     8.56856
_cell_length_c     8.56856
_cell_angle_alpha  107.37991
_cell_angle_beta   109.16091
_cell_angle_gamma  111.90517
_cell_volume       483.51573
_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 0.52185 0.70835 0.81350 1.00000
  Sm2 Sm 0.47815 0.29164 0.18650 1.00000
  Sm3 Sm 0.10514 0.29165 0.81350 1.00000
  Sm4 Sm 0.89486 0.70836 0.18650 1.00000
  Sm5 Sm 0.78627 0.77782 0.56410 1.00000
  Sm6 Sm 0.21373 0.22218 0.43590 1.00000
  Sm7 Sm 0.21373 0.77782 0.99155 1.00000
  Sm8 Sm 0.78627 0.22218 0.00845 1.00000
  Sm9 Sm 0.70572 0.39183 0.68611 1.00000
  Sm10 Sm 0.29428 0.60817 0.31389 1.00000
  Sm11 Sm 0.29428 0.98038 0.68611 1.00000
  Sm12 Sm 0.70572 0.01962 0.31389 1.00000
  Fe1 Fe 0.50000 0.39218 0.89218 1.00000
  Fe2 Fe 0.50000 0.60782 0.10782 1.00000
  Fe3 Fe 0.61103 0.00000 0.61103 1.00000
  Fe4 Fe 0.38897 1.00000 0.38897 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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