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Cu5Hg

Alexandria ALEX

Alex-ID: agm005451213 · Space group: C2/m (#12)

Basic Information

Formula
Cu5Hg
Alex-ID
agm005451213
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.64
ų
Cell a
4.6042
Å
Cell b
4.6042
Å
Cell c
5.5321
Å
α angle
74.48
°
β angle
74.48
°
γ angle
46.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Hg
Cu
5.00 · 83.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
0.1573
eV/atom
Corrected total energy
-20.2166
eV
Raw total energy
-20.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

Hg Cu

Computed at

2023-03-20 17:46:29.301138

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: agm005451213).

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 agm005451213
data_agm005451213
_cell_length_a     4.60423
_cell_length_b     4.60423
_cell_length_c     5.53213
_cell_angle_alpha  74.47835
_cell_angle_beta   74.47835
_cell_angle_gamma  46.69794
_cell_volume       81.64120
_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
  Cu1 Cu 0.97201 0.97201 0.03275 1.00000
  Cu2 Cu 0.63895 0.63895 0.72216 1.00000
  Cu3 Cu 0.30581 0.30581 0.41146 1.00000
  Cu4 Cu 0.31320 0.31320 0.87010 1.00000
  Cu5 Cu 0.96451 0.96451 0.57459 1.00000
  Hg1 Hg 0.63886 0.63886 0.22227 1.00000
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