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CuAgHg4

Alexandria ALEX

Alex-ID: agm005449680 · Space group: F-43m (#216)

Basic Information

Formula
CuAgHg4
Alex-ID
agm005449680
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
140.62
ų
Cell a
5.8370
Å
Cell b
5.8370
Å
Cell c
5.8370
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAgHg4
Cu
1.00 · 16.7%
Ag
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5126
eV/atom
Formation energy
0.5126
eV/atom
Corrected total energy
-5.3793
eV
Raw total energy
-5.3793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
2.1748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cu Ag Hg

Computed at

2023-03-20 17:13:04.132967

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: agm005449680).

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 agm005449680
data_agm005449680
_cell_length_a     5.83700
_cell_length_b     5.83700
_cell_length_c     5.83700
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       140.62234
_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
  Ag1 Ag 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.37495 0.87516 0.37495 1.00000
  Hg2 Hg 0.87516 0.37495 0.37495 1.00000
  Hg3 Hg 0.37495 0.37495 0.87516 1.00000
  Hg4 Hg 0.37495 0.37495 0.37495 1.00000
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