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Sm(Hg3Rh)2

Alexandria ALEX

Alex-ID: agm097900289 · Space group: Cm (#8)

Basic Information

Formula
Sm(Hg3Rh)2
Alex-ID
agm097900289
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.28
ų
Cell a
4.5674
Å
Cell b
5.6389
Å
Cell c
8.3784
Å
α angle
92.38
°
β angle
75.03
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Hg3Rh)2
Sm
1.00 · 11.1%
Hg
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-22.2872
eV
Raw total energy
-22.2872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_290_spg8

Decomposition

SmRh2 Hg

Computed at

2025-04-08 15:06:37

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: agm097900289).

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 agm097900289
data_agm097900289
_cell_length_a     4.56740
_cell_length_b     5.63894
_cell_length_c     8.37843
_cell_angle_alpha  92.37719
_cell_angle_beta   75.03009
_cell_angle_gamma  90.13360
_cell_volume       208.27809
_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 0.69280 0.75770 0.19751 1.00000
  Hg1 Hg 0.85879 0.29029 0.84766 1.00000
  Hg2 Hg 0.51204 0.15424 0.57219 1.00000
  Hg3 Hg 0.10401 0.48036 0.38808 1.00000
  Hg4 Hg 0.94605 0.79638 0.68537 1.00000
  Hg5 Hg 0.26117 0.13973 0.05073 1.00000
  Hg6 Hg 0.34049 0.64767 0.89771 1.00000
  Rh1 Rh 0.67493 0.25124 0.23487 1.00000
  Rh2 Rh 0.10972 0.98238 0.37588 1.00000
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