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Sc6CuNi2Hg3

Alexandria ALEX

Alex-ID: agm036619081 · Space group: C2/m (#12)

Basic Information

Formula
Sc6CuNi2Hg3
Alex-ID
agm036619081
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.24
ų
Cell a
7.3556
Å
Cell b
7.3556
Å
Cell c
8.4870
Å
α angle
58.61
°
β angle
121.39
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CuNi2Hg3
Sc
6.00 · 50.0%
Cu
1.00 · 8.3%
Ni
2.00 · 16.7%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.4062
eV/atom
Corrected total energy
-59.6741
eV
Raw total energy
-59.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

Sc4Cu3Ni ScNi ScHg

Computed at

2025-02-06 12:39:12

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: agm036619081).

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 agm036619081
data_agm036619081
_cell_length_a     7.35558
_cell_length_b     7.35558
_cell_length_c     8.48698
_cell_angle_alpha  58.61388
_cell_angle_beta   121.38612
_cell_angle_gamma  143.33452
_cell_volume       229.24439
_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 0.90212 0.09788 0.71596 1.00000
  Sc2 Sc 0.75856 0.24144 0.28374 1.00000
  Sc3 Sc 0.09788 0.90212 0.28404 1.00000
  Sc4 Sc 0.57381 0.42619 0.71972 1.00000
  Sc5 Sc 0.24144 0.75856 0.71626 1.00000
  Sc6 Sc 0.42619 0.57381 0.28028 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33812 0.66188 0.50067 1.00000
  Ni2 Ni 0.66188 0.33812 0.49933 1.00000
  Hg1 Hg 0.16491 0.83509 0.99458 1.00000
  Hg2 Hg 0.83509 0.16491 0.00542 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
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