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Cu4Hg

Alexandria ALEX

Alex-ID: agm005526432 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Cu4Hg
Alex-ID
agm005526432
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
298.13
ų
Cell a
7.2897
Å
Cell b
7.2897
Å
Cell c
7.2897
Å
α angle
109.48
°
β angle
109.48
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Hg
Hg
4.00 · 20.0%
Cu
16.00 · 80.0%

Energy & Stability

Energy above hull
0.3080
eV/atom
Formation energy
0.3080
eV/atom
Corrected total energy
-61.8428
eV
Raw total energy
-61.8428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

Hg Cu

Computed at

2023-08-20 11:32:36

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: agm005526432).

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 agm005526432
data_agm005526432
_cell_length_a     7.28967
_cell_length_b     7.28967
_cell_length_c     7.28967
_cell_angle_alpha  109.47702
_cell_angle_beta   109.47706
_cell_angle_gamma  109.47706
_cell_volume       298.13189
_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
  Hg1 Hg 0.57416 0.99999 0.99997 1.00000
  Hg2 Hg 0.42581 0.42581 0.42581 1.00000
  Hg3 Hg 0.99999 0.99997 0.57416 1.00000
  Hg4 Hg 0.99997 0.57416 0.99999 1.00000
  Cu1 Cu 0.21284 0.00003 0.00003 1.00000
  Cu2 Cu 0.78721 0.78721 0.78721 1.00000
  Cu3 Cu 0.00003 0.00003 0.21284 1.00000
  Cu4 Cu 0.00003 0.21284 0.00003 1.00000
  Cu5 Cu 0.35182 0.35181 0.99998 1.00000
  Cu6 Cu 0.64818 0.64818 0.00001 1.00000
  Cu7 Cu 0.35181 0.99998 0.35182 1.00000
  Cu8 Cu 0.64818 0.00001 0.64818 1.00000
  Cu9 Cu 0.00001 0.64818 0.64818 1.00000
  Cu10 Cu 0.99998 0.35182 0.35181 1.00000
  Cu11 Cu 0.75002 0.24995 0.50000 1.00000
  Cu12 Cu 0.25002 0.75000 0.50000 1.00000
  Cu13 Cu 0.24995 0.50000 0.75002 1.00000
  Cu14 Cu 0.75000 0.50000 0.25002 1.00000
  Cu15 Cu 0.50000 0.25002 0.75000 1.00000
  Cu16 Cu 0.50000 0.75002 0.24995 1.00000
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