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ScHgRu2

Alexandria ALEX

Alex-ID: agm002017117 · Space group: Cm (#8)

Basic Information

Formula
ScHgRu2
Alex-ID
agm002017117
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.61
ų
Cell a
5.0698
Å
Cell b
5.0676
Å
Cell c
7.1950
Å
α angle
107.00
°
β angle
94.20
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScHgRu2
Sc
2.00 · 25.0%
Hg
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2988
eV/atom
Formation energy
0.0073
eV/atom
Corrected total energy
-50.4298
eV
Raw total energy
-50.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
7.0404
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_5863_spg8

Decomposition

ScRu2 Hg

Computed at

2021-11-13 05:11:00.339605

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: agm002017117).

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 agm002017117
data_agm002017117
_cell_length_a     5.06981
_cell_length_b     5.06757
_cell_length_c     7.19496
_cell_angle_alpha  107.00362
_cell_angle_beta   94.19602
_cell_angle_gamma  118.88718
_cell_volume       149.61263
_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 0.70663 0.67585 0.78669 1.00000
  Sc2 Sc 0.12019 0.46808 0.99190 1.00000
  Hg1 Hg 0.30510 0.73884 0.44638 1.00000
  Hg2 Hg 0.01283 0.15404 0.57009 1.00000
  Ru1 Ru 0.68942 0.08505 0.17707 1.00000
  Ru2 Ru 0.18766 0.08142 0.18040 1.00000
  Ru3 Ru 0.69572 0.58939 0.18044 1.00000
  Ru4 Ru 0.39548 0.05494 0.85540 1.00000
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