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ScHgRu2

Alexandria ALEX

Alex-ID: agm002017115 · Space group: Cm (#8)

Basic Information

Formula
ScHgRu2
Alex-ID
agm002017115
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
272.05
ų
Cell a
6.7610
Å
Cell b
5.8086
Å
Cell c
9.3507
Å
α angle
90.00
°
β angle
132.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScHgRu2
Sc
4.00 · 25.0%
Hg
4.00 · 25.0%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2990
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-100.8573
eV
Raw total energy
-100.8572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.1304
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2_6098_spg46

Decomposition

ScRu2 Hg

Computed at

2021-11-13 04:58:20.808748

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: agm002017115).

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 agm002017115
data_agm002017115
_cell_length_a     6.76102
_cell_length_b     5.80863
_cell_length_c     9.35066
_cell_angle_alpha  90.00000
_cell_angle_beta   132.19729
_cell_angle_gamma  90.00000
_cell_volume       272.05094
_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 0.18201 0.00000 0.67929 1.00000
  Sc2 Sc 0.18201 0.50000 0.17929 1.00000
  Sc3 Sc 0.49851 0.00000 0.13753 1.00000
  Sc4 Sc 0.49851 0.50000 0.63753 1.00000
  Hg1 Hg 0.98391 0.25771 0.34411 1.00000
  Hg2 Hg 0.98391 0.74229 0.34411 1.00000
  Hg3 Hg 0.98391 0.75771 0.84411 1.00000
  Hg4 Hg 0.98391 0.24229 0.84411 1.00000
  Ru1 Ru 0.64438 0.26167 0.43133 1.00000
  Ru2 Ru 0.64438 0.73833 0.43133 1.00000
  Ru3 Ru 0.64438 0.76167 0.93133 1.00000
  Ru4 Ru 0.64438 0.23833 0.93133 1.00000
  Ru5 Ru 0.48235 0.00000 0.56293 1.00000
  Ru6 Ru 0.48235 0.50000 0.06293 1.00000
  Ru7 Ru 0.14698 0.00000 0.18221 1.00000
  Ru8 Ru 0.14698 0.50000 0.68222 1.00000
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