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Sm2Hg3Rh4

Alexandria ALEX

Alex-ID: agm011950872 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2Hg3Rh4
Alex-ID
agm011950872
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.17
ų
Cell a
4.7711
Å
Cell b
4.7711
Å
Cell c
8.8859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Hg3Rh4
Sm
2.00 · 22.2%
Hg
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-42.7130
eV
Raw total energy
-42.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.1489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

SmRh2 Hg

Computed at

2024-06-24 11:26:46.950023

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: agm011950872).

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 agm011950872
data_agm011950872
_cell_length_a     4.77111
_cell_length_b     4.77111
_cell_length_c     8.88585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.17322
_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 0.33333 0.66667 0.21535 1.00000
  Sm2 Sm 0.66667 0.33333 0.78465 1.00000
  Hg1 Hg 0.33333 0.66667 0.57474 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66667 0.33333 0.42526 1.00000
  Rh1 Rh 0.66667 0.33333 0.10134 1.00000
  Rh2 Rh 0.00000 0.00000 0.65924 1.00000
  Rh3 Rh 0.00000 0.00000 0.34076 1.00000
  Rh4 Rh 0.33333 0.66667 0.89866 1.00000
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