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Sm7YHg6

Alexandria ALEX

Alex-ID: agm023705657 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm7YHg6
Alex-ID
agm023705657
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.89
ų
Cell a
7.4763
Å
Cell b
7.4763
Å
Cell c
7.4763
Å
α angle
89.94
°
β angle
89.94
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7YHg6
Sm
7.00 · 50.0%
Y
1.00 · 7.1%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-45.9848
eV
Raw total energy
-45.9848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1627
Total magnetisation
2.0960
μB

Additional Information

Prototype ID

AB6C7_136_spg166

Decomposition

Y2Hg Sm2Hg SmHg

Computed at

2025-02-26 06:17:42

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: agm023705657).

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 agm023705657
data_agm023705657
_cell_length_a     7.47633
_cell_length_b     7.47633
_cell_length_c     7.47633
_cell_angle_alpha  89.94003
_cell_angle_beta   89.94003
_cell_angle_gamma  89.94003
_cell_volume       417.89312
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.00000 0.50000 0.00000 1.00000
  Sm6 Sm 0.00000 0.00000 0.50000 1.00000
  Sm7 Sm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74784 0.25211 0.25211 1.00000
  Hg2 Hg 0.74789 0.74789 0.25216 1.00000
  Hg3 Hg 0.74789 0.25216 0.74789 1.00000
  Hg4 Hg 0.25211 0.74784 0.25211 1.00000
  Hg5 Hg 0.25211 0.25211 0.74784 1.00000
  Hg6 Hg 0.25216 0.74789 0.74789 1.00000
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