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CuHg

Alexandria ALEX

Alex-ID: agm004445609 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
CuHg
Alex-ID
agm004445609
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
304.09
ų
Cell a
5.2254
Å
Cell b
6.7044
Å
Cell c
8.6800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHg
Cu
8.00 · 50.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3004
eV/atom
Formation energy
0.3004
eV/atom
Corrected total energy
-31.3599
eV
Raw total energy
-31.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1277
eV
DOS at Fermi level
3.4144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2199_spg62

Decomposition

Hg Cu

Computed at

2022-05-30 02:49:39.591122

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: agm004445609).

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 agm004445609
data_agm004445609
_cell_length_a     5.22538
_cell_length_b     6.70440
_cell_length_c     8.68004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.08817
_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 0.29539 0.00949 0.05784 1.00000
  Cu2 Cu 0.79539 0.49051 0.94216 1.00000
  Cu3 Cu 0.70461 0.50949 0.44216 1.00000
  Cu4 Cu 0.20461 0.99051 0.55784 1.00000
  Cu5 Cu 0.54180 0.58972 0.71257 1.00000
  Cu6 Cu 0.04180 0.91028 0.28743 1.00000
  Cu7 Cu 0.45820 0.08972 0.78743 1.00000
  Cu8 Cu 0.95820 0.41028 0.21257 1.00000
  Hg1 Hg 0.79612 0.09068 0.03601 1.00000
  Hg2 Hg 0.29612 0.40932 0.96399 1.00000
  Hg3 Hg 0.20388 0.59068 0.46399 1.00000
  Hg4 Hg 0.70388 0.90932 0.53601 1.00000
  Hg5 Hg 0.08122 0.79165 0.82443 1.00000
  Hg6 Hg 0.58122 0.70835 0.17557 1.00000
  Hg7 Hg 0.91878 0.29165 0.67557 1.00000
  Hg8 Hg 0.41878 0.20835 0.32443 1.00000
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