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Sm8NiHg2

Alexandria ALEX

Alex-ID: agm005897752 · Space group: Cm (#8)

Basic Information

Formula
Sm8NiHg2
Alex-ID
agm005897752
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
330.16
ų
Cell a
6.3283
Å
Cell b
8.9839
Å
Cell c
8.9839
Å
α angle
129.48
°
β angle
103.48
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8NiHg2
Sm
8.00 · 72.7%
Ni
1.00 · 9.1%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.1664
eV/atom
Corrected total energy
-46.1246
eV
Raw total energy
-46.1246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
11.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1048_spg8

Decomposition

Sm2Hg Sm4NiHg Sm

Computed at

2023-09-28 01:26:35

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: agm005897752).

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 agm005897752
data_agm005897752
_cell_length_a     6.32831
_cell_length_b     8.98388
_cell_length_c     8.98388
_cell_angle_alpha  129.48240
_cell_angle_beta   103.48327
_cell_angle_gamma  103.48325
_cell_volume       330.15882
_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 0.65188 0.38023 0.15904 1.00000
  Sm2 Sm 0.65188 0.15904 0.38023 1.00000
  Sm3 Sm 0.15532 0.28019 0.28019 1.00000
  Sm4 Sm 0.98263 0.19982 0.80505 1.00000
  Sm5 Sm 0.98263 0.80505 0.19982 1.00000
  Sm6 Sm 0.76927 0.74110 0.74110 1.00000
  Sm7 Sm 0.28437 0.83942 0.61723 1.00000
  Sm8 Sm 0.28437 0.61723 0.83942 1.00000
  Ni1 Ni 0.27773 0.00197 0.00197 1.00000
  Hg1 Hg 0.47979 0.72329 0.28659 1.00000
  Hg2 Hg 0.47979 0.28659 0.72329 1.00000
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