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Sc6Hg2Os2Ru

Alexandria ALEX

Alex-ID: agm033357430 · Space group: Cmmm (#65)

Basic Information

Formula
Sc6Hg2Os2Ru
Alex-ID
agm033357430
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.85
ų
Cell a
7.2886
Å
Cell b
7.2886
Å
Cell c
6.9314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Hg2Os2Ru
Sc
6.00 · 54.5%
Hg
2.00 · 18.2%
Os
2.00 · 18.2%
Ru
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.4493
eV/atom
Corrected total energy
-75.3886
eV
Raw total energy
-75.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
6.1484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_265_spg12

Decomposition

Sc2Os Sc3Ru2 Sc6Hg3Os2Ru Sc11Os4

Computed at

2024-12-23 13:16:16

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: agm033357430).

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 agm033357430
data_agm033357430
_cell_length_a     7.28858
_cell_length_b     7.28858
_cell_length_c     6.93142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95207
_cell_volume       221.84675
_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
  Sc1 Sc 0.00000 0.00000 0.22421 1.00000
  Sc2 Sc 0.66374 0.33626 0.22206 1.00000
  Sc3 Sc 0.00000 0.00000 0.77579 1.00000
  Sc4 Sc 0.33626 0.66374 0.22206 1.00000
  Sc5 Sc 0.33626 0.66374 0.77794 1.00000
  Sc6 Sc 0.66374 0.33626 0.77794 1.00000
  Hg1 Hg 0.16784 0.83216 0.50000 1.00000
  Hg2 Hg 0.83216 0.16784 0.50000 1.00000
  Os1 Os 0.16728 0.83272 0.00000 1.00000
  Os2 Os 0.83272 0.16728 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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