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Cu4Hg8O

Alexandria ALEX

Alex-ID: agm097754142 · Space group: Cm (#8)

Basic Information

Formula
Cu4Hg8O
Alex-ID
agm097754142
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
276.48
ų
Cell a
3.5103
Å
Cell b
9.5585
Å
Cell c
9.6945
Å
α angle
60.24
°
β angle
100.42
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Hg8O
Cu
4.00 · 30.8%
Hg
8.00 · 61.5%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2057
eV/atom
Formation energy
0.0654
eV/atom
Corrected total energy
-23.6354
eV
Raw total energy
-22.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1026
eV
DOS at Fermi level
4.2706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1758_spg6

Decomposition

Cu Hg CuO

Computed at

2025-06-18 01:18:21

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: agm097754142).

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 agm097754142
data_agm097754142
_cell_length_a     3.51030
_cell_length_b     9.55847
_cell_length_c     9.69446
_cell_angle_alpha  60.23646
_cell_angle_beta   100.42379
_cell_angle_gamma  90.55017
_cell_volume       276.48002
_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 0.25814 0.99665 0.97266 1.00000
  Cu2 Cu 0.87653 0.50144 0.20710 1.00000
  Cu3 Cu 0.01420 0.47307 0.48455 1.00000
  Cu4 Cu 0.99854 0.03664 0.46428 1.00000
  Hg1 Hg 0.78484 0.34041 0.03716 1.00000
  Hg2 Hg 0.41187 0.70422 0.26226 1.00000
  Hg3 Hg 0.04982 0.70207 0.57724 1.00000
  Hg4 Hg 0.62456 0.92768 0.71297 1.00000
  Hg5 Hg 0.38541 0.02601 0.24858 1.00000
  Hg6 Hg 0.48161 0.27576 0.42458 1.00000
  Hg7 Hg 0.63472 0.33527 0.73506 1.00000
  Hg8 Hg 0.24686 0.65809 0.95311 1.00000
  O1 O 0.73291 0.02267 0.92046 1.00000
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