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Sc6ZnCu2Hg3

Alexandria ALEX

Alex-ID: agm043621458 · Space group: C2/m (#12)

Basic Information

Formula
Sc6ZnCu2Hg3
Alex-ID
agm043621458
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.20
ų
Cell a
7.5265
Å
Cell b
7.5265
Å
Cell c
8.4485
Å
α angle
57.84
°
β angle
122.16
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6ZnCu2Hg3
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-52.7924
eV
Raw total energy
-52.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
6.8014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc3Zn2Hg ScCu ScHg

Computed at

2025-01-19 05:56:03

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: agm043621458).

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 agm043621458
data_agm043621458
_cell_length_a     7.52648
_cell_length_b     7.52648
_cell_length_c     8.44851
_cell_angle_alpha  57.84222
_cell_angle_beta   122.15778
_cell_angle_gamma  143.03488
_cell_volume       238.19829
_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 0.90530 0.09470 0.22568 1.00000
  Sc2 Sc 0.75561 0.24439 0.77570 1.00000
  Sc3 Sc 0.09470 0.90530 0.77432 1.00000
  Sc4 Sc 0.57771 0.42229 0.23061 1.00000
  Sc5 Sc 0.24439 0.75561 0.22430 1.00000
  Sc6 Sc 0.42229 0.57771 0.76939 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.34137 0.65863 0.00353 1.00000
  Cu2 Cu 0.65863 0.34137 0.99647 1.00000
  Hg1 Hg 0.16523 0.83477 0.49595 1.00000
  Hg2 Hg 0.83477 0.16523 0.50405 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
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