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Ni2Hg2Cl

Alexandria ALEX

Alex-ID: agm005407035 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni2Hg2Cl
Alex-ID
agm005407035
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.31
ų
Cell a
6.2288
Å
Cell b
6.2288
Å
Cell c
6.2288
Å
α angle
139.67
°
β angle
139.67
°
γ angle
58.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Hg2Cl
Ni
2.00 · 40.0%
Hg
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7091
eV/atom
Formation energy
0.3855
eV/atom
Corrected total energy
-11.6159
eV
Raw total energy
-11.6159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4350
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

HgCl Ni Hg

Computed at

2023-03-17 12:25:01.228376

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: agm005407035).

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 agm005407035
data_agm005407035
_cell_length_a     6.22885
_cell_length_b     6.22885
_cell_length_c     6.22885
_cell_angle_alpha  139.66705
_cell_angle_beta   139.66705
_cell_angle_gamma  58.35918
_cell_volume       100.31146
_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 0.60805 0.60805 0.00000 1.00000
  Ni2 Ni 0.39195 0.39195 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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