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Sm2HgRuO8

Alexandria ALEX

Alex-ID: agm004899697 · Space group: C2/m (#12)

Basic Information

Formula
Sm2HgRuO8
Alex-ID
agm004899697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.18
ų
Cell a
4.7591
Å
Cell b
4.7720
Å
Cell c
7.5407
Å
α angle
86.60
°
β angle
86.60
°
γ angle
94.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HgRuO8
Sm
2.00 · 16.7%
Hg
1.00 · 8.3%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-2.1306
eV/atom
Corrected total energy
-84.3169
eV
Raw total energy
-78.6986
eV

Electronic Structure

Indirect band gap
0.1677
eV
Direct band gap
0.2442
eV
DOS at Fermi level
2.2690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Sm5(RuO6)2 RuO4 HgO5 HgO

Computed at

2023-01-06 03:07:38.377251

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: agm004899697).

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 agm004899697
data_agm004899697
_cell_length_a     4.75911
_cell_length_b     4.77201
_cell_length_c     7.54072
_cell_angle_alpha  86.59504
_cell_angle_beta   86.60437
_cell_angle_gamma  94.03463
_cell_volume       170.18170
_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 0.44230 0.44334 0.75134 1.00000
  Sm2 Sm 0.55770 0.55666 0.24866 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12142 0.74712 0.18105 1.00000
  O2 O 0.72291 0.72479 0.95094 1.00000
  O3 O 0.74827 0.12140 0.18169 1.00000
  O4 O 0.87858 0.25288 0.81895 1.00000
  O5 O 0.27709 0.27521 0.04906 1.00000
  O6 O 0.25173 0.87860 0.81831 1.00000
  O7 O 0.69147 0.69121 0.51964 1.00000
  O8 O 0.30853 0.30879 0.48036 1.00000
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