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Sm6Ag2Hg

Alexandria ALEX

Alex-ID: agm005644637 · Space group: Immm (#71)

Basic Information

Formula
Sm6Ag2Hg
Alex-ID
agm005644637
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
528.52
ų
Cell a
8.8241
Å
Cell b
8.8241
Å
Cell c
8.8241
Å
α angle
108.93
°
β angle
111.25
°
γ angle
108.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ag2Hg
Sm
12.00 · 66.7%
Ag
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.1768
eV/atom
Corrected total energy
-71.9921
eV
Raw total energy
-71.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
20.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Sm2Hg SmAg Sm

Computed at

2023-07-06 09:52:56.512678

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: agm005644637).

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 agm005644637
data_agm005644637
_cell_length_a     8.82413
_cell_length_b     8.82412
_cell_length_c     8.82413
_cell_angle_alpha  108.93110
_cell_angle_beta   111.24787
_cell_angle_gamma  108.25012
_cell_volume       528.52297
_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 0.55634 0.73263 0.82372 1.00000
  Sm2 Sm 0.44366 0.26737 0.17628 1.00000
  Sm3 Sm 0.09109 0.26737 0.82372 1.00000
  Sm4 Sm 0.90891 0.73263 0.17628 1.00000
  Sm5 Sm 0.80148 0.74895 0.55043 1.00000
  Sm6 Sm 0.19852 0.25105 0.44957 1.00000
  Sm7 Sm 0.19852 0.74895 0.94747 1.00000
  Sm8 Sm 0.80148 0.25105 0.05253 1.00000
  Sm9 Sm 0.72145 0.39530 0.67385 1.00000
  Sm10 Sm 0.27855 0.60470 0.32615 1.00000
  Sm11 Sm 0.27855 0.95240 0.67385 1.00000
  Sm12 Sm 0.72145 0.04760 0.32615 1.00000
  Ag1 Ag 0.50000 0.36571 0.86571 1.00000
  Ag2 Ag 0.50000 0.63429 0.13429 1.00000
  Ag3 Ag 0.64343 0.00000 0.64343 1.00000
  Ag4 Ag 0.35657 1.00000 0.35657 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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