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Sm4HgRh2

Alexandria ALEX

Alex-ID: agm005870710 · Space group: I-42d (#122)

Basic Information

Formula
Sm4HgRh2
Alex-ID
agm005870710
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
364.40
ų
Cell a
7.7948
Å
Cell b
7.7948
Å
Cell c
7.7948
Å
α angle
108.75
°
β angle
110.92
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HgRh2
Sm
8.00 · 57.1%
Hg
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-75.2271
eV
Raw total energy
-75.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Sm4HgRh Sm11Hg9Rh4 Sm5Rh3

Computed at

2023-10-19 19:15:14

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: agm005870710).

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 agm005870710
data_agm005870710
_cell_length_a     7.79478
_cell_length_b     7.79478
_cell_length_c     7.79478
_cell_angle_alpha  108.75238
_cell_angle_beta   110.91866
_cell_angle_gamma  108.75238
_cell_volume       364.40250
_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 0.14891 0.88829 0.39425 1.00000
  Sm2 Sm 0.60575 0.75466 0.49404 1.00000
  Sm3 Sm 0.01063 0.61171 0.75596 1.00000
  Sm4 Sm 0.24404 0.25466 0.85575 1.00000
  Sm5 Sm 0.60109 0.74534 0.98937 1.00000
  Sm6 Sm 0.73937 0.24534 0.85109 1.00000
  Sm7 Sm 0.50596 0.11171 0.26063 1.00000
  Sm8 Sm 0.14425 0.38829 0.39891 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.50000 0.25000 1.00000
  Rh1 Rh 0.87500 0.12442 0.49942 1.00000
  Rh2 Rh 0.50058 0.37558 0.62500 1.00000
  Rh3 Rh 0.37500 0.87558 0.75058 1.00000
  Rh4 Rh 0.24942 0.62442 0.12500 1.00000
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