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Sc6Hg3RhAu2

Alexandria ALEX

Alex-ID: agm048676987 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Hg3RhAu2
Alex-ID
agm048676987
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.55
ų
Cell a
7.6248
Å
Cell b
7.6248
Å
Cell c
8.4738
Å
α angle
57.34
°
β angle
122.66
°
γ angle
143.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Hg3RhAu2
Sc
6.00 · 50.0%
Hg
3.00 · 25.0%
Rh
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.6295
eV/atom
Corrected total energy
-60.5325
eV
Raw total energy
-60.5325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc3Hg2Au Sc5HgRh4 ScAu

Computed at

2025-02-28 19:25:11

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: agm048676987).

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 agm048676987
data_agm048676987
_cell_length_a     7.62485
_cell_length_b     7.62485
_cell_length_c     8.47381
_cell_angle_alpha  57.33643
_cell_angle_beta   122.66357
_cell_angle_gamma  143.04412
_cell_volume       243.55389
_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 0.08292 0.91708 0.26745 1.00000
  Sc2 Sc 0.23926 0.76074 0.73497 1.00000
  Sc3 Sc 0.91708 0.08292 0.73255 1.00000
  Sc4 Sc 0.42434 0.57566 0.27252 1.00000
  Sc5 Sc 0.76074 0.23926 0.26503 1.00000
  Sc6 Sc 0.57566 0.42434 0.72748 1.00000
  Hg1 Hg 0.83307 0.16693 0.99609 1.00000
  Hg2 Hg 0.16693 0.83307 0.00391 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.67080 0.32920 0.49854 1.00000
  Au2 Au 0.32920 0.67080 0.50146 1.00000
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