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Sm3Ni7Hg2

Alexandria ALEX

Alex-ID: agm024682350 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Ni7Hg2
Alex-ID
agm024682350
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.77
ų
Cell a
8.9323
Å
Cell b
8.9323
Å
Cell c
8.9323
Å
α angle
34.39
°
β angle
34.39
°
γ angle
34.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ni7Hg2
Sm
3.00 · 25.0%
Ni
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-58.3273
eV
Raw total energy
-58.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9381
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Sm2Ni7 SmNi2Hg SmNiHg

Computed at

2025-05-17 06:36:42

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: agm024682350).

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 agm024682350
data_agm024682350
_cell_length_a     8.93231
_cell_length_b     8.93231
_cell_length_c     8.93231
_cell_angle_alpha  34.38721
_cell_angle_beta   34.38721
_cell_angle_gamma  34.38721
_cell_volume       202.76668
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.13975 0.13975 0.13975 1.00000
  Sm3 Sm 0.86025 0.86025 0.86025 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.09058 0.58826 0.58826 1.00000
  Ni3 Ni 0.58826 0.58826 0.09058 1.00000
  Ni4 Ni 0.58826 0.09058 0.58826 1.00000
  Ni5 Ni 0.90942 0.41174 0.41174 1.00000
  Ni6 Ni 0.41174 0.90942 0.41174 1.00000
  Ni7 Ni 0.41174 0.41174 0.90942 1.00000
  Hg1 Hg 0.33270 0.33270 0.33270 1.00000
  Hg2 Hg 0.66730 0.66730 0.66730 1.00000
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