Navigation

HEAS Data Platform · Materials Science Database

CuHgO2

Alexandria ALEX

Alex-ID: agm002869641 · Space group: I-42d (#122)

Basic Information

Formula
CuHgO2
Alex-ID
agm002869641
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
117.66
ų
Cell a
5.0569
Å
Cell b
5.0569
Å
Cell c
5.8273
Å
α angle
64.28
°
β angle
64.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHgO2
O
4.00 · 50.0%
Hg
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.6007
eV/atom
Corrected total energy
-33.6800
eV
Raw total energy
-30.8708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
1.5939
Total magnetisation
1.9607
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HgO CuO

Computed at

2015-04-01 01:19:29

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: agm002869641).

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 agm002869641
data_agm002869641
_cell_length_a     5.05692
_cell_length_b     5.05692
_cell_length_c     5.82728
_cell_angle_alpha  64.28464
_cell_angle_beta   64.28464
_cell_angle_gamma  90.00000
_cell_volume       117.66391
_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
  O1 O 0.55959 0.12500 0.25000 1.00000
  O2 O 0.19041 0.62500 0.25000 1.00000
  O3 O 0.37500 0.44041 0.75000 1.00000
  O4 O 0.87500 0.80959 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
Get direct link