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Sm6Sn8Hg

Alexandria ALEX

Alex-ID: agm072154164 · Space group: R-3 (#148)

Basic Information

Formula
Sm6Sn8Hg
Alex-ID
agm072154164
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
448.11
ų
Cell a
8.1710
Å
Cell b
8.1710
Å
Cell c
8.1710
Å
α angle
67.59
°
β angle
67.59
°
γ angle
67.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Sn8Hg
Sm
6.00 · 40.0%
Sn
8.00 · 53.3%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.5358
eV/atom
Corrected total energy
-68.7619
eV
Raw total energy
-68.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
7.1911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

SmSnHg SmSn SmSn2

Computed at

2024-10-07 08:05:39.956115

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: agm072154164).

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 agm072154164
data_agm072154164
_cell_length_a     8.17104
_cell_length_b     8.17104
_cell_length_c     8.17104
_cell_angle_alpha  67.58501
_cell_angle_beta   67.58501
_cell_angle_gamma  67.58501
_cell_volume       448.10898
_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 0.14176 0.67891 0.37926 1.00000
  Sm2 Sm 0.37926 0.14176 0.67891 1.00000
  Sm3 Sm 0.67891 0.37926 0.14176 1.00000
  Sm4 Sm 0.85824 0.32109 0.62074 1.00000
  Sm5 Sm 0.62074 0.85824 0.32109 1.00000
  Sm6 Sm 0.32109 0.62074 0.85824 1.00000
  Sn1 Sn 0.29403 0.29403 0.29403 1.00000
  Sn2 Sn 0.70597 0.70597 0.70597 1.00000
  Sn3 Sn 0.81804 0.04869 0.45633 1.00000
  Sn4 Sn 0.45633 0.81804 0.04869 1.00000
  Sn5 Sn 0.04869 0.45633 0.81804 1.00000
  Sn6 Sn 0.18196 0.95131 0.54367 1.00000
  Sn7 Sn 0.54367 0.18196 0.95131 1.00000
  Sn8 Sn 0.95131 0.54367 0.18196 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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