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Sm3HgRh

Alexandria ALEX

Alex-ID: agm005802858 · Space group: Pnma (#62)

Basic Information

Formula
Sm3HgRh
Alex-ID
agm005802858
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
546.62
ų
Cell a
4.9320
Å
Cell b
7.3636
Å
Cell c
15.0510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgRh
Sm
12.00 · 60.0%
Hg
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.5067
eV/atom
Corrected total energy
-97.6662
eV
Raw total energy
-97.6662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
18.4732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Sm4HgRh Sm11Hg9Rh4 Sm5Rh3

Computed at

2023-07-05 15:58:58.698222

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: agm005802858).

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 agm005802858
data_agm005802858
_cell_length_a     4.93201
_cell_length_b     7.36364
_cell_length_c     15.05103
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.61587
_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 0.25000 0.36615 0.54445 1.00000
  Sm2 Sm 0.75000 0.81339 0.22221 1.00000
  Sm3 Sm 0.75000 0.48973 0.89745 1.00000
  Sm4 Sm 0.75000 0.98973 0.60255 1.00000
  Sm5 Sm 0.75000 0.63385 0.45555 1.00000
  Sm6 Sm 0.25000 0.01027 0.39745 1.00000
  Sm7 Sm 0.25000 0.86615 0.95555 1.00000
  Sm8 Sm 0.75000 0.31339 0.27779 1.00000
  Sm9 Sm 0.25000 0.68661 0.72221 1.00000
  Sm10 Sm 0.25000 0.18661 0.77779 1.00000
  Sm11 Sm 0.75000 0.13385 0.04445 1.00000
  Sm12 Sm 0.25000 0.51027 0.10255 1.00000
  Hg1 Hg 0.75000 0.90642 0.81801 1.00000
  Hg2 Hg 0.25000 0.09358 0.18199 1.00000
  Hg3 Hg 0.75000 0.40642 0.68199 1.00000
  Hg4 Hg 0.25000 0.59358 0.31801 1.00000
  Rh1 Rh 0.25000 0.27554 0.95545 1.00000
  Rh2 Rh 0.25000 0.77554 0.54455 1.00000
  Rh3 Rh 0.75000 0.22446 0.45545 1.00000
  Rh4 Rh 0.75000 0.72446 0.04455 1.00000
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