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Ga2Cu7Hg3

Alexandria ALEX

Alex-ID: agm025863348 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ga2Cu7Hg3
Alex-ID
agm025863348
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.00
ų
Cell a
8.8477
Å
Cell b
8.8477
Å
Cell c
8.8477
Å
α angle
33.31
°
β angle
33.31
°
γ angle
33.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Cu7Hg3
Ga
2.00 · 16.7%
Cu
7.00 · 58.3%
Hg
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
0.1355
eV/atom
Corrected total energy
-34.6346
eV
Raw total energy
-34.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Ga4Cu9 Cu Hg

Computed at

2025-05-16 01:50:29

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: agm025863348).

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 agm025863348
data_agm025863348
_cell_length_a     8.84775
_cell_length_b     8.84775
_cell_length_c     8.84775
_cell_angle_alpha  33.31180
_cell_angle_beta   33.31180
_cell_angle_gamma  33.31180
_cell_volume       186.00273
_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
  Ga1 Ga 0.33234 0.33234 0.33234 1.00000
  Ga2 Ga 0.66766 0.66766 0.66766 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08415 0.58462 0.58462 1.00000
  Cu3 Cu 0.58462 0.58462 0.08415 1.00000
  Cu4 Cu 0.58462 0.08415 0.58462 1.00000
  Cu5 Cu 0.91585 0.41538 0.41538 1.00000
  Cu6 Cu 0.41538 0.91585 0.41538 1.00000
  Cu7 Cu 0.41538 0.41538 0.91585 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.14081 0.14081 0.14081 1.00000
  Hg3 Hg 0.85919 0.85919 0.85919 1.00000
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