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Sm10Hg3Ru

Alexandria ALEX

Alex-ID: agm022328079 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sm10Hg3Ru
Alex-ID
agm022328079
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
829.17
ų
Cell a
9.8488
Å
Cell b
9.8488
Å
Cell c
9.8708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm10Hg3Ru
Sm
20.00 · 71.4%
Hg
6.00 · 21.4%
Ru
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2827
eV/atom
Corrected total energy
-123.1046
eV
Raw total energy
-123.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
31.3779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_10_spg194

Decomposition

Sm10Hg3Ru

Computed at

2024-12-06 04:10:41

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: agm022328079).

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 agm022328079
data_agm022328079
_cell_length_a     9.84876
_cell_length_b     9.84876
_cell_length_c     9.87079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       829.17344
_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
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.20877 0.79123 0.43830 1.00000
  Sm4 Sm 0.20877 0.41754 0.43830 1.00000
  Sm5 Sm 0.58246 0.79123 0.43830 1.00000
  Sm6 Sm 0.79123 0.20877 0.56170 1.00000
  Sm7 Sm 0.79123 0.58246 0.56170 1.00000
  Sm8 Sm 0.41754 0.20877 0.56170 1.00000
  Sm9 Sm 0.79123 0.20877 0.93830 1.00000
  Sm10 Sm 0.79123 0.58246 0.93830 1.00000
  Sm11 Sm 0.41754 0.20877 0.93830 1.00000
  Sm12 Sm 0.20877 0.79123 0.06170 1.00000
  Sm13 Sm 0.20877 0.41754 0.06170 1.00000
  Sm14 Sm 0.58246 0.79123 0.06170 1.00000
  Sm15 Sm 0.54131 0.45869 0.25000 1.00000
  Sm16 Sm 0.54131 0.08262 0.25000 1.00000
  Sm17 Sm 0.91738 0.45869 0.25000 1.00000
  Sm18 Sm 0.45869 0.54131 0.75000 1.00000
  Sm19 Sm 0.45869 0.91738 0.75000 1.00000
  Sm20 Sm 0.08262 0.54131 0.75000 1.00000
  Hg1 Hg 0.88116 0.11884 0.25000 1.00000
  Hg2 Hg 0.88116 0.76233 0.25000 1.00000
  Hg3 Hg 0.23767 0.11884 0.25000 1.00000
  Hg4 Hg 0.11884 0.88116 0.75000 1.00000
  Hg5 Hg 0.11884 0.23767 0.75000 1.00000
  Hg6 Hg 0.76233 0.88116 0.75000 1.00000
  Ru1 Ru 0.33333 0.66667 0.25000 1.00000
  Ru2 Ru 0.66667 0.33333 0.75000 1.00000
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