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Sc6Hg3IrRu2

Alexandria ALEX

Alex-ID: agm044408285 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Hg3IrRu2
Alex-ID
agm044408285
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.12
ų
Cell a
7.3017
Å
Cell b
7.3017
Å
Cell c
8.5765
Å
α angle
59.23
°
β angle
59.23
°
γ angle
36.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Hg3IrRu2
Sc
6.00 · 50.0%
Hg
3.00 · 25.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-73.9607
eV
Raw total energy
-73.9607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Sc6Hg3IrRu2

Computed at

2024-11-08 22:03:42.229505

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: agm044408285).

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 agm044408285
data_agm044408285
_cell_length_a     7.30172
_cell_length_b     7.30172
_cell_length_c     8.57651
_cell_angle_alpha  59.22765
_cell_angle_beta   59.22765
_cell_angle_gamma  36.88696
_cell_volume       231.12400
_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 0.57203 0.57203 0.78248 1.00000
  Sc2 Sc 0.76099 0.76099 0.21583 1.00000
  Sc3 Sc 0.42797 0.42797 0.21752 1.00000
  Sc4 Sc 0.90508 0.90508 0.78379 1.00000
  Sc5 Sc 0.23901 0.23901 0.78417 1.00000
  Sc6 Sc 0.09492 0.09492 0.21621 1.00000
  Hg1 Hg 0.83166 0.83166 0.50485 1.00000
  Hg2 Hg 0.16834 0.16834 0.49515 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66638 0.66638 0.99956 1.00000
  Ru2 Ru 0.33362 0.33362 0.00044 1.00000
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