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CuHg3

Alexandria ALEX

Alex-ID: agm005492627 · Space group: I4/mmm (#139)

Basic Information

Formula
CuHg3
Alex-ID
agm005492627
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.33
ų
Cell a
8.3068
Å
Cell b
8.3068
Å
Cell c
8.3068
Å
α angle
145.69
°
β angle
145.69
°
γ angle
49.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuHg3
Cu
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3118
eV/atom
Formation energy
0.3118
eV/atom
Corrected total energy
-7.9909
eV
Raw total energy
-7.9909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0807
eV
DOS at Fermi level
3.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Hg Cu

Computed at

2023-03-18 21:57:09.294058

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: agm005492627).

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 agm005492627
data_agm005492627
_cell_length_a     8.30684
_cell_length_b     8.30684
_cell_length_c     8.30684
_cell_angle_alpha  145.68540
_cell_angle_beta   145.68540
_cell_angle_gamma  49.31429
_cell_volume       181.33330
_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 0.41647 0.41647 0.00000 1.00000
  Cu2 Cu 0.58353 0.58353 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.13251 0.13251 0.00000 1.00000
  Hg3 Hg 0.86749 0.86749 0.00000 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
  Hg5 Hg 0.25000 0.75000 0.50000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
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