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HgCI2

Alexandria ALEX

Alex-ID: agm002045404 · Space group: Cm (#8)

Basic Information

Formula
HgCI2
Alex-ID
agm002045404
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.27
ų
Cell a
4.2190
Å
Cell b
5.1903
Å
Cell c
7.0450
Å
α angle
68.65
°
β angle
84.56
°
γ angle
72.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgCI2
I
2.00 · 50.0%
C
1.00 · 25.0%
Hg
1.00 · 25.0%

Energy & Stability

Energy above hull
0.9989
eV/atom
Formation energy
0.7918
eV/atom
Corrected total energy
-9.5177
eV
Raw total energy
-9.5177
eV

Electronic Structure

Indirect band gap
0.4112
eV
Direct band gap
0.5467
eV
DOS at Fermi level
0.0922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3315_spg1

Decomposition

HgI2 C

Computed at

2021-10-08 12:48:36

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: agm002045404).

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 agm002045404
data_agm002045404
_cell_length_a     4.21896
_cell_length_b     5.19031
_cell_length_c     7.04496
_cell_angle_alpha  68.64922
_cell_angle_beta   84.56018
_cell_angle_gamma  72.83894
_cell_volume       137.27030
_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
  I1 I 0.13821 0.61190 0.80993 1.00000
  I2 I 0.12721 0.88833 0.25680 1.00000
  C1 C 0.04441 0.01966 0.53335 1.00000
  Hg1 Hg 0.49821 0.14648 0.53340 1.00000
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