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Cu3Hg2

Alexandria ALEX

Alex-ID: agm005507435 · Space group: Fdd2 (#43)

Basic Information

Formula
Cu3Hg2
Alex-ID
agm005507435
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
172.34
ų
Cell a
13.3677
Å
Cell b
12.4617
Å
Cell c
5.2181
Å
α angle
88.31
°
β angle
68.72
°
γ angle
22.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Hg2
Cu
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2999
eV/atom
Formation energy
0.2999
eV/atom
Corrected total energy
-23.4042
eV
Raw total energy
-23.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.2072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_675_spg43

Decomposition

Hg Cu

Computed at

2023-03-20 08:03:48.555198

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: agm005507435).

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 agm005507435
data_agm005507435
_cell_length_a     13.36774
_cell_length_b     12.46166
_cell_length_c     5.21805
_cell_angle_alpha  88.31477
_cell_angle_beta   68.71967
_cell_angle_gamma  22.96556
_cell_volume       172.34134
_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 0.48092 0.35792 0.66774 1.00000
  Cu2 Cu 0.49341 0.66774 0.35792 1.00000
  Cu3 Cu 0.89208 0.76908 0.75659 1.00000
  Cu4 Cu 0.58226 0.75659 0.76908 1.00000
  Cu5 Cu 0.99460 0.00540 0.00540 1.00000
  Cu6 Cu 0.24460 0.25540 0.25540 1.00000
  Hg1 Hg 0.25850 0.61662 0.35232 1.00000
  Hg2 Hg 0.77256 0.35232 0.61662 1.00000
  Hg3 Hg 0.63338 0.99150 0.47744 1.00000
  Hg4 Hg 0.89768 0.47744 0.99150 1.00000
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