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Sm6Ag8Hg

Alexandria ALEX

Alex-ID: agm072298458 · Space group: R-3 (#148)

Basic Information

Formula
Sm6Ag8Hg
Alex-ID
agm072298458
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
386.09
ų
Cell a
7.6876
Å
Cell b
7.6876
Å
Cell c
7.6876
Å
α angle
69.69
°
β angle
69.69
°
γ angle
69.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ag8Hg
Sm
6.00 · 40.0%
Ag
8.00 · 53.3%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-53.4685
eV
Raw total energy
-53.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sm4Ag3Hg SmAg2 SmHg

Computed at

2024-10-05 01:00:52.618266

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: agm072298458).

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 agm072298458
data_agm072298458
_cell_length_a     7.68758
_cell_length_b     7.68758
_cell_length_c     7.68758
_cell_angle_alpha  69.68922
_cell_angle_beta   69.68922
_cell_angle_gamma  69.68922
_cell_volume       386.09335
_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 0.15440 0.65393 0.40750 1.00000
  Sm2 Sm 0.40750 0.15440 0.65393 1.00000
  Sm3 Sm 0.65393 0.40750 0.15440 1.00000
  Sm4 Sm 0.84560 0.34607 0.59250 1.00000
  Sm5 Sm 0.59250 0.84560 0.34607 1.00000
  Sm6 Sm 0.34607 0.59250 0.84560 1.00000
  Ag1 Ag 0.26241 0.26241 0.26241 1.00000
  Ag2 Ag 0.73759 0.73759 0.73759 1.00000
  Ag3 Ag 0.84593 0.04661 0.41286 1.00000
  Ag4 Ag 0.41286 0.84593 0.04661 1.00000
  Ag5 Ag 0.04661 0.41286 0.84593 1.00000
  Ag6 Ag 0.15407 0.95339 0.58714 1.00000
  Ag7 Ag 0.58714 0.15407 0.95339 1.00000
  Ag8 Ag 0.95339 0.58714 0.15407 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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