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Cu3Hg

Alexandria ALEX

Alex-ID: agm005491024 · Space group: Cmcm (#63)

Basic Information

Formula
Cu3Hg
Alex-ID
agm005491024
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
132.47
ų
Cell a
5.8040
Å
Cell b
5.8040
Å
Cell c
3.9686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Hg
Cu
6.00 · 75.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3289
eV/atom
Formation energy
0.3289
eV/atom
Corrected total energy
-23.0504
eV
Raw total energy
-23.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1162_spg63

Decomposition

Hg Cu

Computed at

2023-03-18 19:54:13.022337

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: agm005491024).

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 agm005491024
data_agm005491024
_cell_length_a     5.80400
_cell_length_b     5.80400
_cell_length_c     3.96858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.74452
_cell_volume       132.46771
_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 0.07596 0.92404 0.75000 1.00000
  Cu2 Cu 0.92404 0.07596 0.25000 1.00000
  Cu3 Cu 0.97161 0.35281 0.75000 1.00000
  Cu4 Cu 0.02839 0.64719 0.25000 1.00000
  Cu5 Cu 0.64719 0.02839 0.75000 1.00000
  Cu6 Cu 0.35281 0.97161 0.25000 1.00000
  Hg1 Hg 0.61979 0.38021 0.25000 1.00000
  Hg2 Hg 0.38021 0.61979 0.75000 1.00000
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