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Sc6HgOs2

Alexandria ALEX

Alex-ID: agm005806757 · Space group: Immm (#71)

Basic Information

Formula
Sc6HgOs2
Alex-ID
agm005806757
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.74
ų
Cell a
7.9638
Å
Cell b
7.9638
Å
Cell c
7.9638
Å
α angle
102.65
°
β angle
112.69
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6HgOs2
Sc
12.00 · 66.7%
Hg
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.3320
eV/atom
Corrected total energy
-127.5949
eV
Raw total energy
-127.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
19.8610
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sc11Os4 Sc2Hg Sc2HgOs

Computed at

2023-07-09 11:17:48.872482

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: agm005806757).

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 agm005806757
data_agm005806757
_cell_length_a     7.96382
_cell_length_b     7.96382
_cell_length_c     7.96382
_cell_angle_alpha  102.65189
_cell_angle_beta   112.68777
_cell_angle_gamma  113.28242
_cell_volume       384.73957
_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 0.53102 0.71540 0.81562 1.00000
  Sc2 Sc 0.46898 0.28460 0.18438 1.00000
  Sc3 Sc 0.10022 0.28460 0.81562 1.00000
  Sc4 Sc 0.89978 0.71540 0.18438 1.00000
  Sc5 Sc 0.79334 0.75680 0.55014 1.00000
  Sc6 Sc 0.20666 0.24320 0.44986 1.00000
  Sc7 Sc 0.20666 0.75680 0.96346 1.00000
  Sc8 Sc 0.79334 0.24320 0.03654 1.00000
  Sc9 Sc 0.69135 0.35838 0.66704 1.00000
  Sc10 Sc 0.30865 0.64162 0.33296 1.00000
  Sc11 Sc 0.30865 0.97569 0.66704 1.00000
  Sc12 Sc 0.69135 0.02431 0.33296 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.36794 0.86794 1.00000
  Os2 Os 0.50000 0.63206 0.13206 1.00000
  Os3 Os 0.66953 1.00000 0.66953 1.00000
  Os4 Os 0.33047 0.00000 0.33047 1.00000
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