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Sm(InHg3)2

Alexandria ALEX

Alex-ID: agm005651611 · Space group: C2/m (#12)

Basic Information

Formula
Sm(InHg3)2
Alex-ID
agm005651611
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.28
ų
Cell a
4.8597
Å
Cell b
6.5370
Å
Cell c
8.4816
Å
α angle
67.33
°
β angle
81.87
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(InHg3)2
Sm
1.00 · 11.1%
In
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.1042
eV/atom
Corrected total energy
-13.3660
eV
Raw total energy
-13.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1964_spg12

Decomposition

SmIn2Hg Hg

Computed at

2023-07-08 05:07:55.600688

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: agm005651611).

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 agm005651611
data_agm005651611
_cell_length_a     4.85965
_cell_length_b     6.53704
_cell_length_c     8.48158
_cell_angle_alpha  67.33351
_cell_angle_beta   81.86871
_cell_angle_gamma  68.46731
_cell_volume       231.27776
_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 0.50000 1.00000
  In1 In 0.50000 0.83824 0.82351 1.00000
  In2 In 0.50000 0.16176 0.17649 1.00000
  Hg1 Hg 0.17238 0.83793 0.17033 1.00000
  Hg2 Hg 0.82762 0.49173 0.17033 1.00000
  Hg3 Hg 0.82762 0.16207 0.82967 1.00000
  Hg4 Hg 0.17238 0.50827 0.82967 1.00000
  Hg5 Hg 0.32303 0.34895 0.50000 1.00000
  Hg6 Hg 0.67697 0.65105 0.50000 1.00000
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