Cu3(HgCl4)2

Alexandria ALEX

Alex-ID: agm005647701 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cu3(HgCl4)2

Alex-ID

agm005647701

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

829.48

Å³

Cell a

7.0449

Cell b

8.2612

Cell c

16.0043

α angle

99.13

β angle

90.00

γ angle

115.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu3(HgCl4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0560

eV/atom

Formation energy

-0.8445

eV/atom

Corrected total energy

-68.4224

Raw total energy

-68.4224

Electronic Structure

Indirect band gap

0.3185

Direct band gap

0.3324

DOS at Fermi level

7.2351

Total magnetisation

2.3265

μB

Additional Information

Prototype ID

A2B3C8_347_spg15

Decomposition

HgCl2 Cu3Cl4

Computed at

2023-06-15 23:28:00.192062

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: agm005647701).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005647701
data_agm005647701
_cell_length_a     7.04494
_cell_length_b     8.26121
_cell_length_c     16.00431
_cell_angle_alpha  99.12622
_cell_angle_beta   90.00000
_cell_angle_gamma  115.23847
_cell_volume       829.47702
_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 0.09014 0.00000 0.25000 1.00000
  Cu2 Cu 0.90986 1.00000 0.75000 1.00000
  Cu3 Cu 0.99815 0.39999 0.57326 1.00000
  Cu4 Cu 0.59816 0.60001 0.92674 1.00000
  Cu5 Cu 0.00185 0.60001 0.42674 1.00000
  Cu6 Cu 0.40184 0.39999 0.07326 1.00000
  Hg1 Hg 0.02904 0.48146 0.84723 1.00000
  Hg2 Hg 0.54758 0.51854 0.65277 1.00000
  Hg3 Hg 0.97096 0.51854 0.15277 1.00000
  Hg4 Hg 0.45242 0.48146 0.34723 1.00000
  Cl1 Cl 0.38947 0.64473 0.02776 1.00000
  Cl2 Cl 0.74474 0.35527 0.47224 1.00000
  Cl3 Cl 0.61053 0.35527 0.97224 1.00000
  Cl4 Cl 0.25526 0.64473 0.52776 1.00000
  Cl5 Cl 0.56075 0.35164 0.18972 1.00000
  Cl6 Cl 0.20911 0.64836 0.31028 1.00000
  Cl7 Cl 0.43925 0.64836 0.81028 1.00000
  Cl8 Cl 0.79089 0.35164 0.68972 1.00000
  Cl9 Cl 0.05702 0.26080 0.11244 1.00000
  Cl10 Cl 0.79622 0.73920 0.38756 1.00000
  Cl11 Cl 0.01420 0.18550 0.86647 1.00000
  Cl12 Cl 0.82870 0.81450 0.63353 1.00000
  Cl13 Cl 0.98580 0.81450 0.13353 1.00000
  Cl14 Cl 0.17130 0.18550 0.36647 1.00000
  Cl15 Cl 0.20378 0.26080 0.61244 1.00000
  Cl16 Cl 0.94298 0.73920 0.88756 1.00000

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