Navigation

HEAS Data Platform · Materials Science Database

Cu5Hg

Alexandria ALEX

Alex-ID: agm005478567 · Space group: P-6m2 (#187)

Basic Information

Formula
Cu5Hg
Alex-ID
agm005478567
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
84.39
ų
Cell a
2.7454
Å
Cell b
2.7454
Å
Cell c
12.9289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
0.2728
eV/atom
Corrected total energy
-19.5238
eV
Raw total energy
-19.5238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_18_spg187

Decomposition

Hg Cu

Computed at

2023-03-20 17:10:56.696788

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: agm005478567).

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 agm005478567
data_agm005478567
_cell_length_a     2.74544
_cell_length_b     2.74544
_cell_length_c     12.92888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.39455
_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 0.33333 0.66667 0.69316 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Cu3 Cu 0.33333 0.66667 0.30684 1.00000
  Cu4 Cu 0.00000 0.00000 0.84536 1.00000
  Cu5 Cu 0.00000 0.00000 0.15464 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
Get direct link