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Ni(HgI3)2

Alexandria ALEX

Alex-ID: agm005688947 · Space group: P-1 (#2)

Basic Information

Formula
Ni(HgI3)2
Alex-ID
agm005688947
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
367.71
ų
Cell a
4.6227
Å
Cell b
8.0789
Å
Cell c
11.5337
Å
α angle
102.38
°
β angle
86.22
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(HgI3)2
Ni
1.00 · 11.1%
Hg
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-17.2021
eV
Raw total energy
-17.2021
eV

Electronic Structure

Indirect band gap
0.2424
eV
Direct band gap
0.3176
eV
DOS at Fermi level
1.1457
Total magnetisation
0.0271
μB

Additional Information

Prototype ID

AB2C6_2967_spg2

Decomposition

HgI2 NiI2

Computed at

2023-07-09 01:28:27.168465

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: agm005688947).

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 agm005688947
data_agm005688947
_cell_length_a     4.62269
_cell_length_b     8.07888
_cell_length_c     11.53373
_cell_angle_alpha  102.37573
_cell_angle_beta   86.21985
_cell_angle_gamma  118.97482
_cell_volume       367.70736
_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 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.42730 0.59589 0.75052 1.00000
  Hg2 Hg 0.57270 0.40411 0.24948 1.00000
  I1 I 0.07490 0.17848 0.71451 1.00000
  I2 I 0.00404 0.27505 0.10176 1.00000
  I3 I 0.99596 0.72495 0.89824 1.00000
  I4 I 0.43389 0.74490 0.54445 1.00000
  I5 I 0.56611 0.25510 0.45555 1.00000
  I6 I 0.92510 0.82152 0.28549 1.00000
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