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CuHg4

Alexandria ALEX

Alex-ID: agm005408362 · Space group: I4/mmm (#139)

Basic Information

Formula
CuHg4
Alex-ID
agm005408362
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.66
ų
Cell a
6.4908
Å
Cell b
6.4908
Å
Cell c
6.4908
Å
α angle
92.89
°
β angle
92.89
°
γ angle
154.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHg4
Cu
1.00 · 20.0%
Hg
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
0.1778
eV/atom
Corrected total energy
-4.7149
eV
Raw total energy
-4.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Hg Cu

Computed at

2023-03-17 15:06:30.013803

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: agm005408362).

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 agm005408362
data_agm005408362
_cell_length_a     6.49077
_cell_length_b     6.49077
_cell_length_c     6.49077
_cell_angle_alpha  92.89282
_cell_angle_beta   92.89282
_cell_angle_gamma  154.03535
_cell_volume       116.66393
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50277 0.76912 0.27189 1.00000
  Hg2 Hg 0.76912 0.49723 0.26636 1.00000
  Hg3 Hg 0.23088 0.50277 0.73364 1.00000
  Hg4 Hg 0.49723 0.23088 0.72811 1.00000
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