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Cu4Hg3

Alexandria ALEX

Alex-ID: agm005488155 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu4Hg3
Alex-ID
agm005488155
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.40
ų
Cell a
11.8277
Å
Cell b
11.8277
Å
Cell c
11.8277
Å
α angle
164.69
°
β angle
164.69
°
γ angle
21.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Hg3
Cu
4.00 · 57.1%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
0.2228
eV/atom
Corrected total energy
-16.1632
eV
Raw total energy
-16.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
2.3128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

Hg Cu

Computed at

2023-03-18 00:18:07.209552

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: agm005488155).

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 agm005488155
data_agm005488155
_cell_length_a     11.82772
_cell_length_b     11.82772
_cell_length_c     11.82772
_cell_angle_alpha  164.68608
_cell_angle_beta   164.68608
_cell_angle_gamma  21.72261
_cell_volume       115.39673
_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 0.87592 0.87592 0.00000 1.00000
  Cu2 Cu 0.57278 0.57278 0.00000 1.00000
  Cu3 Cu 0.42722 0.42722 0.00000 1.00000
  Cu4 Cu 0.12408 0.12408 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.69832 0.69832 0.00000 1.00000
  Hg3 Hg 0.30168 0.30168 0.00000 1.00000
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