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Hg(I2N)2

Alexandria ALEX

Alex-ID: agm006038459 · Space group: P-1 (#2)

Basic Information

Formula
Hg(I2N)2
Alex-ID
agm006038459
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.02
ų
Cell a
4.1215
Å
Cell b
12.8415
Å
Cell c
4.8603
Å
α angle
83.88
°
β angle
92.76
°
γ angle
77.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(I2N)2
Hg
1.00 · 14.3%
I
4.00 · 57.1%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
1.0094
eV/atom
Formation energy
0.7912
eV/atom
Corrected total energy
-16.9280
eV
Raw total energy
-16.9280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2965
eV
DOS at Fermi level
1.1760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2962_spg2

Decomposition

HgI2 IN4 I

Computed at

2023-10-14 06:04:12

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: agm006038459).

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 agm006038459
data_agm006038459
_cell_length_a     4.12148
_cell_length_b     12.84152
_cell_length_c     4.86027
_cell_angle_alpha  83.87585
_cell_angle_beta   92.75852
_cell_angle_gamma  77.48927
_cell_volume       249.02109
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.11698 0.60796 0.34156 1.00000
  I2 I 0.88302 0.39204 0.65844 1.00000
  I3 I 0.40692 0.84694 0.78034 1.00000
  I4 I 0.59308 0.15306 0.21966 1.00000
  N1 N 0.25181 0.39698 0.43097 1.00000
  N2 N 0.74819 0.60302 0.56903 1.00000
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