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Ni2HgI8

Alexandria ALEX

Alex-ID: agm005980979 · Space group: C2/m (#12)

Basic Information

Formula
Ni2HgI8
Alex-ID
agm005980979
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
561.53
ų
Cell a
10.3391
Å
Cell b
7.2686
Å
Cell c
11.2267
Å
α angle
103.08
°
β angle
90.00
°
γ angle
135.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2HgI8
Ni
2.00 · 18.2%
Hg
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.0398
eV/atom
Corrected total energy
-24.7674
eV
Raw total energy
-24.7674
eV

Electronic Structure

Indirect band gap
0.1080
eV
Direct band gap
0.1540
eV
DOS at Fermi level
3.0197
Total magnetisation
2.0184
μB

Additional Information

Prototype ID

AB2C8_1911_spg12

Decomposition

HgI2 I NiI2

Computed at

2023-09-28 05:36:34

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: agm005980979).

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 agm005980979
data_agm005980979
_cell_length_a     10.33905
_cell_length_b     7.26858
_cell_length_c     11.22666
_cell_angle_alpha  103.07750
_cell_angle_beta   89.99992
_cell_angle_gamma  135.33389
_cell_volume       561.52698
_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 0.91052 0.82104 0.62864 1.00000
  Ni2 Ni 0.08948 0.17896 0.37136 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.85148 0.07333 0.20599 1.00000
  I2 I 0.22185 0.07333 0.20599 1.00000
  I3 I 0.14852 0.92667 0.79401 1.00000
  I4 I 0.34656 0.69312 0.39575 1.00000
  I5 I 0.77815 0.92667 0.79401 1.00000
  I6 I 0.84150 0.68300 0.38870 1.00000
  I7 I 0.15850 0.31700 0.61130 1.00000
  I8 I 0.65344 0.30688 0.60425 1.00000
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