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NiHgCl4

Alexandria ALEX

Alex-ID: agm005789445 · Space group: C2/m (#12)

Basic Information

Formula
NiHgCl4
Alex-ID
agm005789445
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.82
ų
Cell a
3.6873
Å
Cell b
7.3640
Å
Cell c
6.6403
Å
α angle
64.83
°
β angle
90.00
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHgCl4
Ni
1.00 · 16.7%
Hg
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.9262
eV/atom
Corrected total energy
-16.7172
eV
Raw total energy
-16.7172
eV

Electronic Structure

Indirect band gap
1.1055
eV
Direct band gap
1.2604
eV
DOS at Fermi level
-0.0053
Total magnetisation
1.9746
μB

Additional Information

Prototype ID

ABC4_1490_spg12

Decomposition

HgCl2 NiCl2

Computed at

2023-07-28 00:43:17.885574

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: agm005789445).

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 agm005789445
data_agm005789445
_cell_length_a     3.68735
_cell_length_b     7.36400
_cell_length_c     6.64034
_cell_angle_alpha  64.82651
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49899
_cell_volume       156.81589
_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
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.39058 0.78116 0.89459 1.00000
  Cl2 Cl 0.10335 0.20669 0.54354 1.00000
  Cl3 Cl 0.60942 0.21884 0.10541 1.00000
  Cl4 Cl 0.89665 0.79331 0.45646 1.00000
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