Navigation

HEAS Data Platform · Materials Science Database

InHg4Cl

Alexandria ALEX

Alex-ID: agm005753609 · Space group: P-1 (#2)

Basic Information

Formula
InHg4Cl
Alex-ID
agm005753609
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
374.46
ų
Cell a
3.8847
Å
Cell b
8.1003
Å
Cell c
17.0490
Å
α angle
88.31
°
β angle
47.14
°
γ angle
75.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg4Cl
In
2.00 · 16.7%
Hg
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-14.4736
eV
Raw total energy
-14.4736
eV

Electronic Structure

Indirect band gap
0.4515
eV
Direct band gap
0.4861
eV
DOS at Fermi level
-0.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2860_spg2

Decomposition

Hg InCl

Computed at

2023-07-28 04:45:13.122620

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: agm005753609).

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 agm005753609
data_agm005753609
_cell_length_a     3.88468
_cell_length_b     8.10032
_cell_length_c     17.04900
_cell_angle_alpha  88.30745
_cell_angle_beta   47.14040
_cell_angle_gamma  75.94082
_cell_volume       374.46386
_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
  In1 In 0.84060 0.56296 0.79107 1.00000
  In2 In 0.15940 0.43704 0.20893 1.00000
  Hg1 Hg 0.57918 0.68194 0.02666 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.51142 0.33227 0.44143 1.00000
  Hg4 Hg 0.42082 0.31806 0.97334 1.00000
  Hg5 Hg 0.48858 0.66773 0.55857 1.00000
  Hg6 Hg 0.75993 0.05900 0.23855 1.00000
  Hg7 Hg 0.24007 0.94099 0.76145 1.00000
  Hg8 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.71191 0.32396 0.70746 1.00000
  Cl2 Cl 0.28809 0.67604 0.29254 1.00000
Get direct link