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CuHgO

Alexandria ALEX

Alex-ID: agm005686964 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CuHgO
Alex-ID
agm005686964
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
97.01
ų
Cell a
2.8476
Å
Cell b
2.8475
Å
Cell c
11.9645
Å
α angle
89.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHgO
Cu
2.00 · 33.3%
Hg
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1502
eV/atom
Formation energy
-0.4579
eV/atom
Corrected total energy
-21.7053
eV
Raw total energy
-20.3007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
1.4411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10194_spg129

Decomposition

Hg CuO

Computed at

2023-06-18 04:14:26.685546

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: agm005686964).

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 agm005686964
data_agm005686964
_cell_length_a     2.84762
_cell_length_b     2.84749
_cell_length_c     11.96452
_cell_angle_alpha  89.34112
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       97.00870
_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 0.25000 0.75317 0.88952 1.00000
  Cu2 Cu 0.75000 0.24683 0.11048 1.00000
  Hg1 Hg 0.25000 0.74052 0.35715 1.00000
  Hg2 Hg 0.75000 0.25948 0.64285 1.00000
  O1 O 0.25000 0.74649 0.12035 1.00000
  O2 O 0.75000 0.25351 0.87965 1.00000
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