Navigation

HEAS Data Platform · Materials Science Database

Sm8Si4Hg

Alexandria ALEX

Alex-ID: agm097555342 · Space group: Amm2 (#38)

Basic Information

Formula
Sm8Si4Hg
Alex-ID
agm097555342
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
339.71
ų
Cell a
4.3261
Å
Cell b
10.2694
Å
Cell c
9.2112
Å
α angle
56.11
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Si4Hg
Sm
8.00 · 61.5%
Si
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-66.0957
eV
Raw total energy
-66.0957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
12.5164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1167_spg6

Decomposition

Sm3Si2 Sm5Si2Hg

Computed at

2025-06-18 20:58:11

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: agm097555342).

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 agm097555342
data_agm097555342
_cell_length_a     4.32606
_cell_length_b     10.26939
_cell_length_c     9.21120
_cell_angle_alpha  56.11337
_cell_angle_beta   89.99564
_cell_angle_gamma  89.99285
_cell_volume       339.70810
_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 0.19237 0.22270 0.16054 1.00000
  Sm2 Sm 0.19223 0.53989 0.16071 1.00000
  Sm3 Sm 0.19230 0.60243 0.71827 1.00000
  Sm4 Sm 0.69230 0.22706 0.46895 1.00000
  Sm5 Sm 0.69279 0.92598 0.38100 1.00000
  Sm6 Sm 0.69184 0.61638 0.38069 1.00000
  Sm7 Sm 0.69218 0.21901 0.86182 1.00000
  Sm8 Sm 0.69242 0.84219 0.86181 1.00000
  Si1 Si 0.19229 0.08732 0.74841 1.00000
  Si2 Si 0.69228 0.46791 0.98760 1.00000
  Si3 Si 0.19209 0.37937 0.57578 1.00000
  Si4 Si 0.19252 0.96776 0.57587 1.00000
  Hg1 Hg 0.19239 0.90200 0.11856 1.00000
Get direct link