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Hg2I

Alexandria ALEX

Alex-ID: agm005541244 · Space group: I4_1/amd (#141)

Basic Information

Formula
Hg2I
Alex-ID
agm005541244
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
261.58
ų
Cell a
4.9220
Å
Cell b
4.9213
Å
Cell c
11.3458
Å
α angle
102.59
°
β angle
102.58
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2I
Hg
4.00 · 66.7%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.0880
eV/atom
Corrected total energy
-5.0723
eV
Raw total energy
-5.0723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0834
eV
DOS at Fermi level
2.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2882_spg74

Decomposition

HgI Hg

Computed at

2023-05-30 13:10:50.708841

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: agm005541244).

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 agm005541244
data_agm005541244
_cell_length_a     4.92202
_cell_length_b     4.92130
_cell_length_c     11.34579
_cell_angle_alpha  102.58566
_cell_angle_beta   102.58388
_cell_angle_gamma  89.42084
_cell_volume       261.57739
_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 0.78091 0.02992 0.06210 1.00000
  Hg2 Hg 0.21909 0.97008 0.93790 1.00000
  Hg3 Hg 0.47006 0.71908 0.43789 1.00000
  Hg4 Hg 0.52994 0.28092 0.56211 1.00000
  I1 I 0.12410 0.37580 0.74994 1.00000
  I2 I 0.87590 0.62420 0.25006 1.00000
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